4-cyclohexyl-5-[2-(2-methoxyphenyl)quinolin-6-yl]-6-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]thieno[2,3-b]pyrrole-2-carboxylic acid

C40H44N4O4S — CID 59669848

IUPAC4-cyclohexyl-5-[2-(2-methoxyphenyl)quinolin-6-yl]-6-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]thieno[2,3-b]pyrrole-2-carboxylic acid
SMILESCOc1ccccc1-c1ccc2cc(-c3c(C4CCCCC4)c4cc(C(=O)O)sc4n3CC(=O)N3CCC(N4CCCC4)CC3)ccc2n1
InChIInChI=1S/C40H44N4O4S/c1-48-34-12-6-5-11-30(34)33-16-13-27-23-28(14-15-32(27)41-33)38-37(26-9-3-2-4-10-26)31-24-35(40(46)47)49-39(31)44(38)25-36(45)43-21-17-29(18-22-43)42-19-7-8-20-42/h5-6,11-16,23-24,26,29H,2-4,7-10,17-22,25H2,1H3,(H,46,47)
InChIKeyWERPTRNAROXOAP-UHFFFAOYSA-N
MW676.88 g/mol
LogP8.43
Rot. Bonds8

About 4-cyclohexyl-5-[2-(2-methoxyphenyl)quinolin-6-yl]-6-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]thieno[2,3-b]pyrrole-2-carboxylic acid

4-cyclohexyl-5-[2-(2-methoxyphenyl)quinolin-6-yl]-6-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]thieno[2,3-b]pyrrole-2-carboxylic acid (PubChem CID 59669848) has the molecular formula C40H44N4O4S and a molecular weight of 676.88 g/mol. Its IUPAC name is 4-cyclohexyl-5-[2-(2-methoxyphenyl)quinolin-6-yl]-6-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]thieno[2,3-b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-cyclohexyl-5-[2-(2-methoxyphenyl)quinolin-6-yl]-6-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]thieno[2,3-b]pyrrole-2-carboxylic acid
PubChem CID59669848
Molecular FormulaC40H44N4O4S
Molecular Weight676.88 g/mol
Exact Mass676.31
IUPAC Name4-cyclohexyl-5-[2-(2-methoxyphenyl)quinolin-6-yl]-6-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]thieno[2,3-b]pyrrole-2-carboxylic acid
SMILESCOc1ccccc1-c1ccc2cc(-c3c(C4CCCCC4)c4cc(C(=O)O)sc4n3CC(=O)N3CCC(N4CCCC4)CC3)ccc2n1
InChIInChI=1S/C40H44N4O4S/c1-48-34-12-6-5-11-30(34)33-16-13-27-23-28(14-15-32(27)41-33)38-37(26-9-3-2-4-10-26)31-24-35(40(46)47)49-39(31)44(38)25-36(45)43-21-17-29(18-22-43)42-19-7-8-20-42/h5-6,11-16,23-24,26,29H,2-4,7-10,17-22,25H2,1H3,(H,46,47)
InChIKeyWERPTRNAROXOAP-UHFFFAOYSA-N
XLogP8.43
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.88
LogP ≤ 58.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-cyclohexyl-5-[2-(2-methoxyphenyl)quinolin-6-yl]-6-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]thieno[2,3-b]pyrrole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-5-[2-(2-methoxyphenyl)quinolin-6-yl]-6-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]thieno[2,3-b]pyrrole-2-carboxylic acid?
The IUPAC name of 4-cyclohexyl-5-[2-(2-methoxyphenyl)quinolin-6-yl]-6-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]thieno[2,3-b]pyrrole-2-carboxylic acid (CID 59669848) is 4-cyclohexyl-5-[2-(2-methoxyphenyl)quinolin-6-yl]-6-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]thieno[2,3-b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-cyclohexyl-5-[2-(2-methoxyphenyl)quinolin-6-yl]-6-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]thieno[2,3-b]pyrrole-2-carboxylic acid?
The canonical SMILES for 4-cyclohexyl-5-[2-(2-methoxyphenyl)quinolin-6-yl]-6-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]thieno[2,3-b]pyrrole-2-carboxylic acid is COc1ccccc1-c1ccc2cc(-c3c(C4CCCCC4)c4cc(C(=O)O)sc4n3CC(=O)N3CCC(N4CCCC4)CC3)ccc2n1.
What is the InChIKey of 4-cyclohexyl-5-[2-(2-methoxyphenyl)quinolin-6-yl]-6-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]thieno[2,3-b]pyrrole-2-carboxylic acid?
The InChIKey is WERPTRNAROXOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N4O4S/c1-48-34-12-6-5-11-30(34)33-16-13-27-23-28(14-15-32(27)41-33)38-37(26-9-3-2-4-10-26)31-24-35(40(46)47)49-39(31)44(38)25-36(45)43-21-17-29(18-22-43)42-19-7-8-20-42/h5-6,11-16,23-24,26,29H,2-4,7-10,17-22,25H2,1H3,(H,46,47).
What are the key properties of 4-cyclohexyl-5-[2-(2-methoxyphenyl)quinolin-6-yl]-6-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]thieno[2,3-b]pyrrole-2-carboxylic acid?
4-cyclohexyl-5-[2-(2-methoxyphenyl)quinolin-6-yl]-6-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]thieno[2,3-b]pyrrole-2-carboxylic acid has a molecular weight of 676.88 g/mol, XLogP of 8.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-5-[2-(2-methoxyphenyl)quinolin-6-yl]-6-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]thieno[2,3-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 59669848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).