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

C20H19N3O5 — CID 22170208

IUPAC4-[(3-carbamoyl-6,7-dimethoxyquinolin-4-yl)amino]-3-methylbenzoic acid
SMILESCOc1cc2ncc(C(N)=O)c(Nc3ccc(C(=O)O)cc3C)c2cc1OC
InChIInChI=1S/C20H19N3O5/c1-10-6-11(20(25)26)4-5-14(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)
InChIKeyVYMIAEOEKQAWIO-UHFFFAOYSA-N
MW381.39 g/mol
LogP3.10
Rot. Bonds6

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

4-[(3-carbamoyl-6,7-dimethoxyquinolin-4-yl)amino]-3-methylbenzoic acid (PubChem CID 22170208) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is 4-[(3-carbamoyl-6,7-dimethoxyquinolin-4-yl)amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[(3-carbamoyl-6,7-dimethoxyquinolin-4-yl)amino]-3-methylbenzoic acid
PubChem CID22170208
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name4-[(3-carbamoyl-6,7-dimethoxyquinolin-4-yl)amino]-3-methylbenzoic acid
SMILESCOc1cc2ncc(C(N)=O)c(Nc3ccc(C(=O)O)cc3C)c2cc1OC
InChIInChI=1S/C20H19N3O5/c1-10-6-11(20(25)26)4-5-14(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)
InChIKeyVYMIAEOEKQAWIO-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

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Related Compounds

methyl 4-[(3-carbamoyl-6,7-dimethoxyquinolin-4-yl)amino]-3-methylbenzoate
CID 22170299
3-[(3-carbamoyl-6,7-dimethoxyquinolin-4-yl)amino]-2-methylbenzoic acid
CID 22170278
4-(2,4-dibromoanilino)-6,7-dimethoxyquinoline-3-carboxamide
CID 10116729
4-(4-hydroxy-2-methylanilino)-6-methoxyquinoline-3-carboxamide
CID 22170262
4-(3,5-difluoroanilino)-6,7-dimethoxyquinoline-3-carboxamide
CID 44570972
4-(4-chloro-2-methylanilino)-6-methoxyquinoline-3-carboxamide
CID 22170322
4-anilino-6,7-dimethoxyquinoline-3-carboxamide;4-(4-chloro-2-fluoroanilino)-6,7-dimethoxyquinoline-3-carboxamide;4-(2-fluoroanilino)-6,7-dimethoxyquinoline-3-carboxamide
CID 158844867
4-[3-(hydroxymethyl)-2-methylanilino]-7-methoxy-6-phenylmethoxyquinoline-3-carboxamide
CID 10114344
6,7-dichloro-4-(2-methoxyanilino)quinoline-3-carboxamide
CID 10155530
2-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]benzamide
CID 22466655
7-(3-aminopropoxy)-4-(2-ethylanilino)-6-methoxyquinoline-3-carboxamide
CID 10178758
7-methoxy-4-(3-methoxy-2-methylanilino)-6-[2-(propan-2-ylamino)ethoxy]quinoline-3-carboxamide
CID 22170229

Frequently Asked Questions

What is the IUPAC name of 4-[(3-carbamoyl-6,7-dimethoxyquinolin-4-yl)amino]-3-methylbenzoic acid?
The IUPAC name of 4-[(3-carbamoyl-6,7-dimethoxyquinolin-4-yl)amino]-3-methylbenzoic acid (CID 22170208) is 4-[(3-carbamoyl-6,7-dimethoxyquinolin-4-yl)amino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[(3-carbamoyl-6,7-dimethoxyquinolin-4-yl)amino]-3-methylbenzoic acid?
The canonical SMILES for 4-[(3-carbamoyl-6,7-dimethoxyquinolin-4-yl)amino]-3-methylbenzoic acid is COc1cc2ncc(C(N)=O)c(Nc3ccc(C(=O)O)cc3C)c2cc1OC.
What is the InChIKey of 4-[(3-carbamoyl-6,7-dimethoxyquinolin-4-yl)amino]-3-methylbenzoic acid?
The InChIKey is VYMIAEOEKQAWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-10-6-11(20(25)26)4-5-14(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 4-[(3-carbamoyl-6,7-dimethoxyquinolin-4-yl)amino]-3-methylbenzoic acid?
4-[(3-carbamoyl-6,7-dimethoxyquinolin-4-yl)amino]-3-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 4-[(3-carbamoyl-6,7-dimethoxyquinolin-4-yl)amino]-3-methylbenzoic acid is sourced from PubChem (CID 22170208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).