2-[(2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carbonyl)amino]benzoic acid

C21H20N2O6 — CID 129111234

IUPAC2-[(2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carbonyl)amino]benzoic acid
SMILESCCn1cc(C(=O)Nc2ccccc2C(=O)O)c2cc(OC)c(OC)cc2c1=O
InChIInChI=1S/C21H20N2O6/c1-4-23-11-15(19(24)22-16-8-6-5-7-12(16)21(26)27)13-9-17(28-2)18(29-3)10-14(13)20(23)25/h5-11H,4H2,1-3H3,(H,22,24)(H,26,27)
InChIKeyIRKGNLQCHGQOBX-UHFFFAOYSA-N
MW396.40 g/mol
LogP2.99
Rot. Bonds6

About 2-[(2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carbonyl)amino]benzoic acid

2-[(2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carbonyl)amino]benzoic acid (PubChem CID 129111234) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is 2-[(2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carbonyl)amino]benzoic acid
PubChem CID129111234
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Name2-[(2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carbonyl)amino]benzoic acid
SMILESCCn1cc(C(=O)Nc2ccccc2C(=O)O)c2cc(OC)c(OC)cc2c1=O
InChIInChI=1S/C21H20N2O6/c1-4-23-11-15(19(24)22-16-8-6-5-7-12(16)21(26)27)13-9-17(28-2)18(29-3)10-14(13)20(23)25/h5-11H,4H2,1-3H3,(H,22,24)(H,26,27)
InChIKeyIRKGNLQCHGQOBX-UHFFFAOYSA-N
XLogP2.99
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,4-dimethoxyphenyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
CID 15992906
N-(3-acetamidophenyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
CID 3237553
2-ethyl-6,7-dimethoxy-1-oxo-N-pentylisoquinoline-4-carboxamide
CID 71565543
N-(cyclopropylmethyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
CID 71566629
2-ethyl-N-[(4-fluorophenyl)methyl]-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
CID 22422707
N-(cyclohexylmethyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
CID 71566300
6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylic acid
CID 3566558
N-(2-ethoxyphenyl)-2-ethyl-6,7-dimethoxy-N-methyl-1-oxoisoquinoline-4-carboxamide
CID 22422723
1-ethyl-6-fluoro-N-(2-methoxyphenyl)-4-oxoquinoline-3-carboxamide
CID 39850828
2-[(2-methoxyphenyl)carbamoyl]benzoic acid
CID 762850
N-[2-(dimethylamino)ethyl]-2-ethyl-6,7-dimethoxy-N-methyl-1-oxoisoquinoline-4-carboxamide
CID 71566155
2-[(2-methoxy-4-phenoxybenzoyl)amino]benzoic acid
CID 11990538

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carbonyl)amino]benzoic acid?
The IUPAC name of 2-[(2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carbonyl)amino]benzoic acid (CID 129111234) is 2-[(2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-[(2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-[(2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carbonyl)amino]benzoic acid is CCn1cc(C(=O)Nc2ccccc2C(=O)O)c2cc(OC)c(OC)cc2c1=O.
What is the InChIKey of 2-[(2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carbonyl)amino]benzoic acid?
The InChIKey is IRKGNLQCHGQOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-4-23-11-15(19(24)22-16-8-6-5-7-12(16)21(26)27)13-9-17(28-2)18(29-3)10-14(13)20(23)25/h5-11H,4H2,1-3H3,(H,22,24)(H,26,27).
What are the key properties of 2-[(2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carbonyl)amino]benzoic acid?
2-[(2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carbonyl)amino]benzoic acid has a molecular weight of 396.40 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carbonyl)amino]benzoic acid is sourced from PubChem (CID 129111234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).