Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 10Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25985
- Core Entity Id
- 32075
- Source Entity Count
- 1
- Preferred Name
- Methyl-1-oxo-1,2-dihydroisoquinoline-4-carboxylate
- Name En
- Pubchem Id
- 641184
- Smiles Canonical
- COC(=O)C1=CNC(=O)C2=CC=CC=C21
- Molecular Formula
- C11H9NO3
- Molecular Weight
- 203.1970
- Inchikey
- HLIJPUALSQELGB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H9NO3/c1-15-11(14)9-6-12-10(13)8-5-3-2-4-7(8)9/h2-6H,1H3,(H,12,13)
- Isomeric Smiles
- COC(=O)C1=CNC(=O)C2=CC=CC=C21
- Cas Id
- Ob Score
- Mol Logp
- 1.3147
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7110
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl-1-Oxo-1,2-Dihydroisoquinoline-4-Carboxylate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Methyl-1-Oxo-1,2-Dihydroisoquinoline-4-Carboxylate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl-1-oxo-1,2-dihydroisoquinoline-4-carboxylate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl-1-oxo-1,2-dihydroisoquinoline-4-carboxylate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
methyl 1-oxo-1,2-dihydroisoquinoline-4-carboxylate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
methyl-1-oxo-1,2-dihydroisoquinoline-4-carboxylate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-Hydroxy-isoquinoline-4-carboxylic acid methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Hydroxy-isoquinoline-4-carboxylic acid methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Oxo-1,2-dihydro-isoquinoline-4-carboxylic acid methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Oxo-1,2-dihydro-isoquinoline-4-carboxylic acid methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
37497-84-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
37497-84-0
Role
alias
Source
HERB_v2
Preferred
No
Name
4-isoquinolinecarboxylic acid, 1,2-dihydro-1-oxo-, methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-isoquinolinecarboxylic acid, 1,2-dihydro-1-oxo-, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Bionet2_001438
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bionet2_001438
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00140352
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00140352
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 1-hydroxyisoquinoline-4-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 1-hydroxyisoquinoline-4-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl 1-oxo-1,2-dihydro-4-isoquinolinecarboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl 1-oxo-1,2-dihydro-4-isoquinolinecarboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 1-oxo-1,2-dihydroisoquinoline-4-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl 1-oxo-1,2-dihydroisoquinoline-4-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 1-oxo-2H-isoquinoline-4-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 1-oxo-2H-isoquinoline-4-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
methyl 1-oxo-1,2-dihydroisoquinoline-4-carboxylate1-Hydroxy-isoquinoline-4-carboxylic acid methyl ester1-Oxo-1,2-dihydro-isoquinoline-4-carboxylic acid methyl ester37497-84-04-isoquinolinecarboxylic acid, 1,2-dihydro-1-oxo-, methyl esterBionet2_001438MFCD00140352methyl 1-hydroxyisoquinoline-4-carboxylatemethyl 1-oxo-1,2-dihydro-4-isoquinolinecarboxylatemethyl 1-oxo-2H-isoquinoline-4-carboxylate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034895
Npass
NPC44354
Tcmid
40880
Sym Map
SMIT25413
Pub Chem
641184
Tcmbank
TCMBANKIN006409
Etcm Ingredient
methyl 1-oxo-1,2-dihydroisoquinoline-4-carboxylate
Itcmdb Generated
ITX-INGREDIENT-313CBFB67364ITX-INGREDIENT-7D8BE9A93ABD
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C11H9NO3/c1-15-11(14)9-6-12-10(13)8-5-3-2-4-7(8)9/h2-6H,1H3,(H,12,13)
Mol Wt
203.197
Smiles
COC(=O)C1=CNC(=O)C2=CC=CC=C21
Mol Log P
1.3147
Version
v2
In Ch Ikey
HLIJPUALSQELGB-UHFFFAOYSA-N
Suppress
0
Num Hdonors
1
Drug Likeness
0.711
Num Hacceptors
3
Isomeric Smiles
COC(=O)C1=CNC(=O)C2=CC=CC=C21
Canonical Smiles
COC(=O)C1=CNC(=O)C2=CC=CC=C21
Herb Alias Names
37497-84-0methyl 1-oxo-1,2-dihydroisoquinoline-4-carboxylatemethyl 1-oxo-1,2-dihydro-4-isoquinolinecarboxylate1-Hydroxy-isoquinoline-4-carboxylic acid methyl estermethyl 1-oxo-2H-isoquinoline-4-carboxylate1-Oxo-1,2-dihydro-isoquinoline-4-carboxylic acid methyl ester4-isoquinolinecarboxylic acid, 1,2-dihydro-1-oxo-, methyl esterMFCD00140352methyl 1-hydroxyisoquinoline-4-carboxylateBionet2_001438
Molecular Weight
203.060
Molecular Weight
203.19 g/mol
Molecular Formula
C11H9NO3
Molecular Formula
C11H9NO3
Molecular Formula
C11H9NO3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.036
Quantitative Estimate Of Drug Likeness（Qed）
0.711