6-[(3-ethoxy-2-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C20H23N3O4 — CID 90925343

IUPAC6-[(3-ethoxy-2-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCCOc1cccc(NC(=O)Nc2ccc3c(c2)CCN(C(=O)O)C3)c1C
InChIInChI=1S/C20H23N3O4/c1-3-27-18-6-4-5-17(13(18)2)22-19(24)21-16-8-7-15-12-23(20(25)26)10-9-14(15)11-16/h4-8,11H,3,9-10,12H2,1-2H3,(H,25,26)(H2,21,22,24)
InChIKeyXPBZJSXXCVTNFH-UHFFFAOYSA-N
MW369.42 g/mol
LogP4.07
Rot. Bonds4

About 6-[(3-ethoxy-2-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

6-[(3-ethoxy-2-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 90925343) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 6-[(3-ethoxy-2-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name6-[(3-ethoxy-2-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID90925343
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name6-[(3-ethoxy-2-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCCOc1cccc(NC(=O)Nc2ccc3c(c2)CCN(C(=O)O)C3)c1C
InChIInChI=1S/C20H23N3O4/c1-3-27-18-6-4-5-17(13(18)2)22-19(24)21-16-8-7-15-12-23(20(25)26)10-9-14(15)11-16/h4-8,11H,3,9-10,12H2,1-2H3,(H,25,26)(H2,21,22,24)
InChIKeyXPBZJSXXCVTNFH-UHFFFAOYSA-N
XLogP4.07
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 6-[(3-ethoxy-2-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid with MolForge

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Related Compounds

tert-butyl 6-[(2-ethoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66936050
6-[(2-fluoro-5-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 140590676
6-[(2,3,4-trifluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 140590675
N-(2-ethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 6469538
6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 140590679
methyl 7-[(3-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034895
methyl 7-[(3,4-diethoxybenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034857
2-[4-[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]propanoic acid
CID 66935904
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,4-diethoxybenzamide
CID 16943640
4-[5-[(2-ethoxyphenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxylic acid
CID 69448676
N-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-6-[(2-methoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 91615455
N-(3,4-dimethylphenyl)-7-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 86869733

Frequently Asked Questions

What is the IUPAC name of 6-[(3-ethoxy-2-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 6-[(3-ethoxy-2-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 90925343) is 6-[(3-ethoxy-2-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 6-[(3-ethoxy-2-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 6-[(3-ethoxy-2-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is CCOc1cccc(NC(=O)Nc2ccc3c(c2)CCN(C(=O)O)C3)c1C.
What is the InChIKey of 6-[(3-ethoxy-2-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is XPBZJSXXCVTNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-3-27-18-6-4-5-17(13(18)2)22-19(24)21-16-8-7-15-12-23(20(25)26)10-9-14(15)11-16/h4-8,11H,3,9-10,12H2,1-2H3,(H,25,26)(H2,21,22,24).
What are the key properties of 6-[(3-ethoxy-2-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
6-[(3-ethoxy-2-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 369.42 g/mol, XLogP of 4.07, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-ethoxy-2-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 90925343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).