3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)-6-ethoxyquinolin-4-yl]amino]-5-cyclopentylbenzoic acid

C30H31N5O6 — CID 71610953

IUPAC3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)-6-ethoxyquinolin-4-yl]amino]-5-cyclopentylbenzoic acid
SMILESCCOc1cc2c(Nc3cc(C(=O)O)cc(C4CCCC4)c3)c(C(N)=O)cnc2cc1-c1cnc(OC)nc1OC
InChIInChI=1S/C30H31N5O6/c1-4-41-25-13-21-24(12-20(25)22-14-33-30(40-3)35-28(22)39-2)32-15-23(27(31)36)26(21)34-19-10-17(16-7-5-6-8-16)9-18(11-19)29(37)38/h9-16H,4-8H2,1-3H3,(H2,31,36)(H,32,34)(H,37,38)
InChIKeyXWIIWJDJOKAKCA-UHFFFAOYSA-N
MW557.61 g/mol
LogP5.31
Rot. Bonds10

About 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)-6-ethoxyquinolin-4-yl]amino]-5-cyclopentylbenzoic acid

3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)-6-ethoxyquinolin-4-yl]amino]-5-cyclopentylbenzoic acid (PubChem CID 71610953) has the molecular formula C30H31N5O6 and a molecular weight of 557.61 g/mol. Its IUPAC name is 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)-6-ethoxyquinolin-4-yl]amino]-5-cyclopentylbenzoic acid.

Molecular Properties

Compound Name3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)-6-ethoxyquinolin-4-yl]amino]-5-cyclopentylbenzoic acid
PubChem CID71610953
Molecular FormulaC30H31N5O6
Molecular Weight557.61 g/mol
Exact Mass557.23
IUPAC Name3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)-6-ethoxyquinolin-4-yl]amino]-5-cyclopentylbenzoic acid
SMILESCCOc1cc2c(Nc3cc(C(=O)O)cc(C4CCCC4)c3)c(C(N)=O)cnc2cc1-c1cnc(OC)nc1OC
InChIInChI=1S/C30H31N5O6/c1-4-41-25-13-21-24(12-20(25)22-14-33-30(40-3)35-28(22)39-2)32-15-23(27(31)36)26(21)34-19-10-17(16-7-5-6-8-16)9-18(11-19)29(37)38/h9-16H,4-8H2,1-3H3,(H2,31,36)(H,32,34)(H,37,38)
InChIKeyXWIIWJDJOKAKCA-UHFFFAOYSA-N
XLogP5.31
TPSA158.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.61
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)-6-ethoxyquinolin-4-yl]amino]-5-cyclopentylbenzoic acid?
The IUPAC name of 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)-6-ethoxyquinolin-4-yl]amino]-5-cyclopentylbenzoic acid (CID 71610953) is 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)-6-ethoxyquinolin-4-yl]amino]-5-cyclopentylbenzoic acid.
What is the SMILES notation for 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)-6-ethoxyquinolin-4-yl]amino]-5-cyclopentylbenzoic acid?
The canonical SMILES for 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)-6-ethoxyquinolin-4-yl]amino]-5-cyclopentylbenzoic acid is CCOc1cc2c(Nc3cc(C(=O)O)cc(C4CCCC4)c3)c(C(N)=O)cnc2cc1-c1cnc(OC)nc1OC.
What is the InChIKey of 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)-6-ethoxyquinolin-4-yl]amino]-5-cyclopentylbenzoic acid?
The InChIKey is XWIIWJDJOKAKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O6/c1-4-41-25-13-21-24(12-20(25)22-14-33-30(40-3)35-28(22)39-2)32-15-23(27(31)36)26(21)34-19-10-17(16-7-5-6-8-16)9-18(11-19)29(37)38/h9-16H,4-8H2,1-3H3,(H2,31,36)(H,32,34)(H,37,38).
What are the key properties of 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)-6-ethoxyquinolin-4-yl]amino]-5-cyclopentylbenzoic acid?
3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)-6-ethoxyquinolin-4-yl]amino]-5-cyclopentylbenzoic acid has a molecular weight of 557.61 g/mol, XLogP of 5.31, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)-6-ethoxyquinolin-4-yl]amino]-5-cyclopentylbenzoic acid is sourced from PubChem (CID 71610953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).