4-[4-cyclohexyl-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrol-2-yl]-1H-pyrrole-2-carboxylic acid

C35H37N5O4S — CID 15986305

About 4-[4-cyclohexyl-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrol-2-yl]-1H-pyrrole-2-carboxylic acid

4-[4-cyclohexyl-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrol-2-yl]-1H-pyrrole-2-carboxylic acid (PubChem CID 15986305) has the molecular formula C35H37N5O4S and a molecular weight of 623.78 g/mol. Its IUPAC name is 4-[4-cyclohexyl-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrol-2-yl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-cyclohexyl-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrol-2-yl]-1H-pyrrole-2-carboxylic acid
• PubChem CID: 15986305
• Molecular Formula: C35H37N5O4S
• Molecular Weight: 623.78 g/mol
• Exact Mass: 623.26
• IUPAC Name: 4-[4-cyclohexyl-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrol-2-yl]-1H-pyrrole-2-carboxylic acid
• SMILES: Cc1nc(C)c(-c2ccc3cc(-c4c(C5CCCCC5)cc(-c5c[nH]c(C(=O)O)c5)n4CC(=O)N4CCOCC4)ccc3n2)s1
• InChI: InChI=1S/C35H37N5O4S/c1-21-34(45-22(2)37-21)29-11-8-24-16-25(9-10-28(24)38-29)33-27(23-6-4-3-5-7-23)18-31(26-17-30(35(42)43)36-19-26)40(33)20-32(41)39-12-14-44-15-13-39/h8-11,16-19,23,36H,3-7,12-15,20H2,1-2H3,(H,42,43)
• InChIKey: SAVFVPOCWJUHNU-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 113.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.78
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-cyclohexyl-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrol-2-yl]-1H-pyrrole-2-carboxylic acid?

The IUPAC name of 4-[4-cyclohexyl-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrol-2-yl]-1H-pyrrole-2-carboxylic acid (CID 15986305) is 4-[4-cyclohexyl-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrol-2-yl]-1H-pyrrole-2-carboxylic acid.

What is the SMILES notation for 4-[4-cyclohexyl-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrol-2-yl]-1H-pyrrole-2-carboxylic acid?

The canonical SMILES for 4-[4-cyclohexyl-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrol-2-yl]-1H-pyrrole-2-carboxylic acid is Cc1nc(C)c(-c2ccc3cc(-c4c(C5CCCCC5)cc(-c5c[nH]c(C(=O)O)c5)n4CC(=O)N4CCOCC4)ccc3n2)s1.

What is the InChIKey of 4-[4-cyclohexyl-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrol-2-yl]-1H-pyrrole-2-carboxylic acid?

The InChIKey is SAVFVPOCWJUHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N5O4S/c1-21-34(45-22(2)37-21)29-11-8-24-16-25(9-10-28(24)38-29)33-27(23-6-4-3-5-7-23)18-31(26-17-30(35(42)43)36-19-26)40(33)20-32(41)39-12-14-44-15-13-39/h8-11,16-19,23,36H,3-7,12-15,20H2,1-2H3,(H,42,43).

What are the key properties of 4-[4-cyclohexyl-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrol-2-yl]-1H-pyrrole-2-carboxylic acid?

4-[4-cyclohexyl-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrol-2-yl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 623.78 g/mol, XLogP of 7.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-cyclohexyl-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrol-2-yl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 15986305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).