3-cyclohexyloxy-5-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino]benzoic acid

C28H29N5O7S — CID 71610830

IUPAC3-cyclohexyloxy-5-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino]benzoic acid
SMILESCOc1ncc(-c2ccc3c(Nc4cc(OC5CCCCC5)cc(C(=O)O)c4)c(S(N)(=O)=O)cnc3c2)c(OC)n1
InChIInChI=1S/C28H29N5O7S/c1-38-26-22(14-31-28(33-26)39-2)16-8-9-21-23(12-16)30-15-24(41(29,36)37)25(21)32-18-10-17(27(34)35)11-20(13-18)40-19-6-4-3-5-7-19/h8-15,19H,3-7H2,1-2H3,(H,30,32)(H,34,35)(H2,29,36,37)
InChIKeySBFOOAGMGMDPKI-UHFFFAOYSA-N
MW579.64 g/mol
LogP4.51
Rot. Bonds9

About 3-cyclohexyloxy-5-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino]benzoic acid

3-cyclohexyloxy-5-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino]benzoic acid (PubChem CID 71610830) has the molecular formula C28H29N5O7S and a molecular weight of 579.64 g/mol. Its IUPAC name is 3-cyclohexyloxy-5-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-cyclohexyloxy-5-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino]benzoic acid
PubChem CID71610830
Molecular FormulaC28H29N5O7S
Molecular Weight579.64 g/mol
Exact Mass579.18
IUPAC Name3-cyclohexyloxy-5-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino]benzoic acid
SMILESCOc1ncc(-c2ccc3c(Nc4cc(OC5CCCCC5)cc(C(=O)O)c4)c(S(N)(=O)=O)cnc3c2)c(OC)n1
InChIInChI=1S/C28H29N5O7S/c1-38-26-22(14-31-28(33-26)39-2)16-8-9-21-23(12-16)30-15-24(41(29,36)37)25(21)32-18-10-17(27(34)35)11-20(13-18)40-19-6-4-3-5-7-19/h8-15,19H,3-7H2,1-2H3,(H,30,32)(H,34,35)(H2,29,36,37)
InChIKeySBFOOAGMGMDPKI-UHFFFAOYSA-N
XLogP4.51
TPSA175.85 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.64
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyloxy-5-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino]benzoic acid?
The IUPAC name of 3-cyclohexyloxy-5-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino]benzoic acid (CID 71610830) is 3-cyclohexyloxy-5-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino]benzoic acid.
What is the SMILES notation for 3-cyclohexyloxy-5-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino]benzoic acid?
The canonical SMILES for 3-cyclohexyloxy-5-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino]benzoic acid is COc1ncc(-c2ccc3c(Nc4cc(OC5CCCCC5)cc(C(=O)O)c4)c(S(N)(=O)=O)cnc3c2)c(OC)n1.
What is the InChIKey of 3-cyclohexyloxy-5-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino]benzoic acid?
The InChIKey is SBFOOAGMGMDPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O7S/c1-38-26-22(14-31-28(33-26)39-2)16-8-9-21-23(12-16)30-15-24(41(29,36)37)25(21)32-18-10-17(27(34)35)11-20(13-18)40-19-6-4-3-5-7-19/h8-15,19H,3-7H2,1-2H3,(H,30,32)(H,34,35)(H2,29,36,37).
What are the key properties of 3-cyclohexyloxy-5-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino]benzoic acid?
3-cyclohexyloxy-5-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino]benzoic acid has a molecular weight of 579.64 g/mol, XLogP of 4.51, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyloxy-5-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino]benzoic acid is sourced from PubChem (CID 71610830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).