3-[[3-carbamoyl-7-(2-imino-4-oxopentan-3-yl)quinolin-4-yl]amino]-5-methoxycarbonylbenzoic acid

C24H22N4O6 — CID 123703286

IUPAC3-[[3-carbamoyl-7-(2-imino-4-oxopentan-3-yl)quinolin-4-yl]amino]-5-methoxycarbonylbenzoic acid
SMILES[H]/N=C(\C)C(C(C)=O)c1ccc2c(Nc3cc(C(=O)O)cc(C(=O)OC)c3)c(C(N)=O)cnc2c1
InChIInChI=1S/C24H22N4O6/c1-11(25)20(12(2)29)13-4-5-17-19(9-13)27-10-18(22(26)30)21(17)28-16-7-14(23(31)32)6-15(8-16)24(33)34-3/h4-10,20,25H,1-3H3,(H2,26,30)(H,27,28)(H,31,32)/b25-11+
InChIKeyVJKZEOCWFJUCSA-OPEKNORGSA-N
MW462.46 g/mol
LogP3.27
Rot. Bonds8

About 3-[[3-carbamoyl-7-(2-imino-4-oxopentan-3-yl)quinolin-4-yl]amino]-5-methoxycarbonylbenzoic acid

3-[[3-carbamoyl-7-(2-imino-4-oxopentan-3-yl)quinolin-4-yl]amino]-5-methoxycarbonylbenzoic acid (PubChem CID 123703286) has the molecular formula C24H22N4O6 and a molecular weight of 462.46 g/mol. Its IUPAC name is 3-[[3-carbamoyl-7-(2-imino-4-oxopentan-3-yl)quinolin-4-yl]amino]-5-methoxycarbonylbenzoic acid.

Molecular Properties

Compound Name3-[[3-carbamoyl-7-(2-imino-4-oxopentan-3-yl)quinolin-4-yl]amino]-5-methoxycarbonylbenzoic acid
PubChem CID123703286
Molecular FormulaC24H22N4O6
Molecular Weight462.46 g/mol
Exact Mass462.15
IUPAC Name3-[[3-carbamoyl-7-(2-imino-4-oxopentan-3-yl)quinolin-4-yl]amino]-5-methoxycarbonylbenzoic acid
SMILES[H]/N=C(\C)C(C(C)=O)c1ccc2c(Nc3cc(C(=O)O)cc(C(=O)OC)c3)c(C(N)=O)cnc2c1
InChIInChI=1S/C24H22N4O6/c1-11(25)20(12(2)29)13-4-5-17-19(9-13)27-10-18(22(26)30)21(17)28-16-7-14(23(31)32)6-15(8-16)24(33)34-3/h4-10,20,25H,1-3H3,(H2,26,30)(H,27,28)(H,31,32)/b25-11+
InChIKeyVJKZEOCWFJUCSA-OPEKNORGSA-N
XLogP3.27
TPSA172.53 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[(7-bromo-3-carbamoylquinolin-4-yl)amino]-5-methoxybenzoic acid
CID 67513645
5-[[3-carbamoyl-7-(3,5-dimethyl-1H-pyrazol-4-yl)quinolin-4-yl]amino]benzene-1,3-dicarboxylic acid
CID 57336252
3-[[3-carbamoyl-7-(2-methoxyphenyl)quinolin-4-yl]amino]benzoic acid
CID 57334340
3-[(3-carbamoyl-7-pyrimidin-5-ylquinolin-4-yl)amino]benzoic acid
CID 57334789
3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-(propylamino)benzoic acid
CID 71610563
4-(3-ethylanilino)-7-methoxyquinoline-3-carboxamide
CID 174510815
3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-cyclohexylsulfanylbenzoic acid
CID 71612431
methyl 3-[(3-carbamoyl-6-methoxy-7-pyridin-4-ylquinolin-4-yl)amino]benzoate
CID 67513533
methyl 4-[(3-carbamoyl-6,7-dimethoxyquinolin-4-yl)amino]-3-methylbenzoate
CID 22170299
4-[(3-carbamoyl-6,7-dimethoxyquinolin-4-yl)amino]-3-methylbenzoic acid
CID 22170208
4-(3,5-difluoroanilino)-6,7-dimethoxyquinoline-3-carboxamide
CID 44570972
tert-butyl N-[2-[[4-(4-anilino-3-carbamoylquinolin-7-yl)benzoyl]amino]ethyl]carbamate
CID 149309124

Frequently Asked Questions

What is the IUPAC name of 3-[[3-carbamoyl-7-(2-imino-4-oxopentan-3-yl)quinolin-4-yl]amino]-5-methoxycarbonylbenzoic acid?
The IUPAC name of 3-[[3-carbamoyl-7-(2-imino-4-oxopentan-3-yl)quinolin-4-yl]amino]-5-methoxycarbonylbenzoic acid (CID 123703286) is 3-[[3-carbamoyl-7-(2-imino-4-oxopentan-3-yl)quinolin-4-yl]amino]-5-methoxycarbonylbenzoic acid.
What is the SMILES notation for 3-[[3-carbamoyl-7-(2-imino-4-oxopentan-3-yl)quinolin-4-yl]amino]-5-methoxycarbonylbenzoic acid?
The canonical SMILES for 3-[[3-carbamoyl-7-(2-imino-4-oxopentan-3-yl)quinolin-4-yl]amino]-5-methoxycarbonylbenzoic acid is [H]/N=C(\C)C(C(C)=O)c1ccc2c(Nc3cc(C(=O)O)cc(C(=O)OC)c3)c(C(N)=O)cnc2c1.
What is the InChIKey of 3-[[3-carbamoyl-7-(2-imino-4-oxopentan-3-yl)quinolin-4-yl]amino]-5-methoxycarbonylbenzoic acid?
The InChIKey is VJKZEOCWFJUCSA-OPEKNORGSA-N. The full InChI is InChI=1S/C24H22N4O6/c1-11(25)20(12(2)29)13-4-5-17-19(9-13)27-10-18(22(26)30)21(17)28-16-7-14(23(31)32)6-15(8-16)24(33)34-3/h4-10,20,25H,1-3H3,(H2,26,30)(H,27,28)(H,31,32)/b25-11+.
What are the key properties of 3-[[3-carbamoyl-7-(2-imino-4-oxopentan-3-yl)quinolin-4-yl]amino]-5-methoxycarbonylbenzoic acid?
3-[[3-carbamoyl-7-(2-imino-4-oxopentan-3-yl)quinolin-4-yl]amino]-5-methoxycarbonylbenzoic acid has a molecular weight of 462.46 g/mol, XLogP of 3.27, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-carbamoyl-7-(2-imino-4-oxopentan-3-yl)quinolin-4-yl]amino]-5-methoxycarbonylbenzoic acid is sourced from PubChem (CID 123703286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).