3-[(3-carbamoyl-6,7-dimethoxyquinolin-4-yl)amino]-2-methylbenzoic acid

C20H19N3O5 — CID 22170278

IUPAC3-[(3-carbamoyl-6,7-dimethoxyquinolin-4-yl)amino]-2-methylbenzoic acid
SMILESCOc1cc2ncc(C(N)=O)c(Nc3cccc(C(=O)O)c3C)c2cc1OC
InChIInChI=1S/C20H19N3O5/c1-10-11(20(25)26)5-4-6-14(10)23-18-12-7-16(27-2)17(28-3)8-15(12)22-9-13(18)19(21)24/h4-9H,1-3H3,(H2,21,24)(H,22,23)(H,25,26)
InChIKeyIRQKVVCDXXXGGC-UHFFFAOYSA-N
MW381.39 g/mol
LogP3.10
Rot. Bonds6

About 3-[(3-carbamoyl-6,7-dimethoxyquinolin-4-yl)amino]-2-methylbenzoic acid

3-[(3-carbamoyl-6,7-dimethoxyquinolin-4-yl)amino]-2-methylbenzoic acid (PubChem CID 22170278) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is 3-[(3-carbamoyl-6,7-dimethoxyquinolin-4-yl)amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[(3-carbamoyl-6,7-dimethoxyquinolin-4-yl)amino]-2-methylbenzoic acid
PubChem CID22170278
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name3-[(3-carbamoyl-6,7-dimethoxyquinolin-4-yl)amino]-2-methylbenzoic acid
SMILESCOc1cc2ncc(C(N)=O)c(Nc3cccc(C(=O)O)c3C)c2cc1OC
InChIInChI=1S/C20H19N3O5/c1-10-11(20(25)26)5-4-6-14(10)23-18-12-7-16(27-2)17(28-3)8-15(12)22-9-13(18)19(21)24/h4-9H,1-3H3,(H2,21,24)(H,22,23)(H,25,26)
InChIKeyIRQKVVCDXXXGGC-UHFFFAOYSA-N
XLogP3.10
TPSA123.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[(3-carbamoyl-6,7-dimethoxyquinolin-4-yl)amino]-2-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3-carbamoyl-6,7-dimethoxyquinolin-4-yl)amino]-2-methylbenzoic acid?
The IUPAC name of 3-[(3-carbamoyl-6,7-dimethoxyquinolin-4-yl)amino]-2-methylbenzoic acid (CID 22170278) is 3-[(3-carbamoyl-6,7-dimethoxyquinolin-4-yl)amino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[(3-carbamoyl-6,7-dimethoxyquinolin-4-yl)amino]-2-methylbenzoic acid?
The canonical SMILES for 3-[(3-carbamoyl-6,7-dimethoxyquinolin-4-yl)amino]-2-methylbenzoic acid is COc1cc2ncc(C(N)=O)c(Nc3cccc(C(=O)O)c3C)c2cc1OC.
What is the InChIKey of 3-[(3-carbamoyl-6,7-dimethoxyquinolin-4-yl)amino]-2-methylbenzoic acid?
The InChIKey is IRQKVVCDXXXGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-10-11(20(25)26)5-4-6-14(10)23-18-12-7-16(27-2)17(28-3)8-15(12)22-9-13(18)19(21)24/h4-9H,1-3H3,(H2,21,24)(H,22,23)(H,25,26).
What are the key properties of 3-[(3-carbamoyl-6,7-dimethoxyquinolin-4-yl)amino]-2-methylbenzoic acid?
3-[(3-carbamoyl-6,7-dimethoxyquinolin-4-yl)amino]-2-methylbenzoic acid has a molecular weight of 381.39 g/mol, XLogP of 3.10, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-carbamoyl-6,7-dimethoxyquinolin-4-yl)amino]-2-methylbenzoic acid is sourced from PubChem (CID 22170278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).