3-cyclopentyl-5-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]benzoic acid

C30H31N5O6S — CID 71610855

IUPAC3-cyclopentyl-5-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]benzoic acid
SMILESCOc1ncc(-c2ccc3c(Nc4cc(C(=O)O)cc(C5CCCC5)c4)c(S(=O)(=O)NC4CC4)cnc3c2)c(OC)n1
InChIInChI=1S/C30H31N5O6S/c1-40-28-24(15-32-30(34-28)41-2)18-7-10-23-25(14-18)31-16-26(42(38,39)35-21-8-9-21)27(23)33-22-12-19(17-5-3-4-6-17)11-20(13-22)29(36)37/h7,10-17,21,35H,3-6,8-9H2,1-2H3,(H,31,33)(H,36,37)
InChIKeyDWPRSACCVVRJDS-UHFFFAOYSA-N
MW589.67 g/mol
LogP5.25
Rot. Bonds10

About 3-cyclopentyl-5-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]benzoic acid

3-cyclopentyl-5-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]benzoic acid (PubChem CID 71610855) has the molecular formula C30H31N5O6S and a molecular weight of 589.67 g/mol. Its IUPAC name is 3-cyclopentyl-5-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-cyclopentyl-5-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]benzoic acid
PubChem CID71610855
Molecular FormulaC30H31N5O6S
Molecular Weight589.67 g/mol
Exact Mass589.20
IUPAC Name3-cyclopentyl-5-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]benzoic acid
SMILESCOc1ncc(-c2ccc3c(Nc4cc(C(=O)O)cc(C5CCCC5)c4)c(S(=O)(=O)NC4CC4)cnc3c2)c(OC)n1
InChIInChI=1S/C30H31N5O6S/c1-40-28-24(15-32-30(34-28)41-2)18-7-10-23-25(14-18)31-16-26(42(38,39)35-21-8-9-21)27(23)33-22-12-19(17-5-3-4-6-17)11-20(13-22)29(36)37/h7,10-17,21,35H,3-6,8-9H2,1-2H3,(H,31,33)(H,36,37)
InChIKeyDWPRSACCVVRJDS-UHFFFAOYSA-N
XLogP5.25
TPSA152.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.67
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-5-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]benzoic acid?
The IUPAC name of 3-cyclopentyl-5-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]benzoic acid (CID 71610855) is 3-cyclopentyl-5-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]benzoic acid.
What is the SMILES notation for 3-cyclopentyl-5-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]benzoic acid?
The canonical SMILES for 3-cyclopentyl-5-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]benzoic acid is COc1ncc(-c2ccc3c(Nc4cc(C(=O)O)cc(C5CCCC5)c4)c(S(=O)(=O)NC4CC4)cnc3c2)c(OC)n1.
What is the InChIKey of 3-cyclopentyl-5-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]benzoic acid?
The InChIKey is DWPRSACCVVRJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O6S/c1-40-28-24(15-32-30(34-28)41-2)18-7-10-23-25(14-18)31-16-26(42(38,39)35-21-8-9-21)27(23)33-22-12-19(17-5-3-4-6-17)11-20(13-22)29(36)37/h7,10-17,21,35H,3-6,8-9H2,1-2H3,(H,31,33)(H,36,37).
What are the key properties of 3-cyclopentyl-5-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]benzoic acid?
3-cyclopentyl-5-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]benzoic acid has a molecular weight of 589.67 g/mol, XLogP of 5.25, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-5-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]benzoic acid is sourced from PubChem (CID 71610855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).