3-[(7-bromo-3-carbamoylquinolin-4-yl)amino]-5-methoxybenzoic acid

C18H14BrN3O4 — CID 67513645

IUPAC3-[(7-bromo-3-carbamoylquinolin-4-yl)amino]-5-methoxybenzoic acid
SMILESCOc1cc(Nc2c(C(N)=O)cnc3cc(Br)ccc23)cc(C(=O)O)c1
InChIInChI=1S/C18H14BrN3O4/c1-26-12-5-9(18(24)25)4-11(7-12)22-16-13-3-2-10(19)6-15(13)21-8-14(16)17(20)23/h2-8H,1H3,(H2,20,23)(H,21,22)(H,24,25)
InChIKeyKRQFQSGORPFCFB-UHFFFAOYSA-N
MW416.23 g/mol
LogP3.55
Rot. Bonds5

About 3-[(7-bromo-3-carbamoylquinolin-4-yl)amino]-5-methoxybenzoic acid

3-[(7-bromo-3-carbamoylquinolin-4-yl)amino]-5-methoxybenzoic acid (PubChem CID 67513645) has the molecular formula C18H14BrN3O4 and a molecular weight of 416.23 g/mol. Its IUPAC name is 3-[(7-bromo-3-carbamoylquinolin-4-yl)amino]-5-methoxybenzoic acid.

Molecular Properties

Compound Name3-[(7-bromo-3-carbamoylquinolin-4-yl)amino]-5-methoxybenzoic acid
PubChem CID67513645
Molecular FormulaC18H14BrN3O4
Molecular Weight416.23 g/mol
Exact Mass415.02
IUPAC Name3-[(7-bromo-3-carbamoylquinolin-4-yl)amino]-5-methoxybenzoic acid
SMILESCOc1cc(Nc2c(C(N)=O)cnc3cc(Br)ccc23)cc(C(=O)O)c1
InChIInChI=1S/C18H14BrN3O4/c1-26-12-5-9(18(24)25)4-11(7-12)22-16-13-3-2-10(19)6-15(13)21-8-14(16)17(20)23/h2-8H,1H3,(H2,20,23)(H,21,22)(H,24,25)
InChIKeyKRQFQSGORPFCFB-UHFFFAOYSA-N
XLogP3.55
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.23
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[3-carbamoyl-7-(2-methoxyphenyl)quinolin-4-yl]amino]benzoic acid
CID 57334340
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-imino-4-oxopentan-3-yl)quinolin-4-yl]amino]-5-methoxycarbonylbenzoic acid
CID 123703286
4-(2,4-dibromoanilino)-6,7-dimethoxyquinoline-3-carboxamide
CID 10116729
4-(3-ethylanilino)-7-methoxyquinoline-3-carboxamide
CID 174510815
3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-(propylamino)benzoic acid
CID 71610563
6-(3-bromo-5-methoxyanilino)pyridine-3-carboxylic acid
CID 82861205
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-cyclohexylsulfanylbenzoic acid
CID 71612431
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
4-(3-methoxyanilino)-7-methyl-6-methylsulfonylquinoline-3-carboxamide
CID 11269155

Frequently Asked Questions

What is the IUPAC name of 3-[(7-bromo-3-carbamoylquinolin-4-yl)amino]-5-methoxybenzoic acid?
The IUPAC name of 3-[(7-bromo-3-carbamoylquinolin-4-yl)amino]-5-methoxybenzoic acid (CID 67513645) is 3-[(7-bromo-3-carbamoylquinolin-4-yl)amino]-5-methoxybenzoic acid.
What is the SMILES notation for 3-[(7-bromo-3-carbamoylquinolin-4-yl)amino]-5-methoxybenzoic acid?
The canonical SMILES for 3-[(7-bromo-3-carbamoylquinolin-4-yl)amino]-5-methoxybenzoic acid is COc1cc(Nc2c(C(N)=O)cnc3cc(Br)ccc23)cc(C(=O)O)c1.
What is the InChIKey of 3-[(7-bromo-3-carbamoylquinolin-4-yl)amino]-5-methoxybenzoic acid?
The InChIKey is KRQFQSGORPFCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3O4/c1-26-12-5-9(18(24)25)4-11(7-12)22-16-13-3-2-10(19)6-15(13)21-8-14(16)17(20)23/h2-8H,1H3,(H2,20,23)(H,21,22)(H,24,25).
What are the key properties of 3-[(7-bromo-3-carbamoylquinolin-4-yl)amino]-5-methoxybenzoic acid?
3-[(7-bromo-3-carbamoylquinolin-4-yl)amino]-5-methoxybenzoic acid has a molecular weight of 416.23 g/mol, XLogP of 3.55, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-bromo-3-carbamoylquinolin-4-yl)amino]-5-methoxybenzoic acid is sourced from PubChem (CID 67513645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).