3-[[3-[3-[3-(cyclopentylamino)-6-methoxycarbonylquinoxalin-2-yl]phenyl]cyclopentyl]-methylamino]-2-phenylquinoxaline-6-carboxylic acid

C42H40N6O4 — CID 123509707

IUPAC3-[[3-[3-[3-(cyclopentylamino)-6-methoxycarbonylquinoxalin-2-yl]phenyl]cyclopentyl]-methylamino]-2-phenylquinoxaline-6-carboxylic acid
SMILESCOC(=O)c1ccc2nc(-c3cccc(C4CCC(N(C)c5nc6cc(C(=O)O)ccc6nc5-c5ccccc5)C4)c3)c(NC3CCCC3)nc2c1
InChIInChI=1S/C42H40N6O4/c1-48(40-38(25-9-4-3-5-10-25)45-34-19-16-29(41(49)50)23-36(34)47-40)32-18-15-27(22-32)26-11-8-12-28(21-26)37-39(43-31-13-6-7-14-31)46-35-24-30(42(51)52-2)17-20-33(35)44-37/h3-5,8-12,16-17,19-21,23-24,27,31-32H,6-7,13-15,18,22H2,1-2H3,(H,43,46)(H,49,50)
InChIKeyOXCWVWLQMSYRHH-UHFFFAOYSA-N
MW692.82 g/mol
LogP8.52
Rot. Bonds9

About 3-[[3-[3-[3-(cyclopentylamino)-6-methoxycarbonylquinoxalin-2-yl]phenyl]cyclopentyl]-methylamino]-2-phenylquinoxaline-6-carboxylic acid

3-[[3-[3-[3-(cyclopentylamino)-6-methoxycarbonylquinoxalin-2-yl]phenyl]cyclopentyl]-methylamino]-2-phenylquinoxaline-6-carboxylic acid (PubChem CID 123509707) has the molecular formula C42H40N6O4 and a molecular weight of 692.82 g/mol. Its IUPAC name is 3-[[3-[3-[3-(cyclopentylamino)-6-methoxycarbonylquinoxalin-2-yl]phenyl]cyclopentyl]-methylamino]-2-phenylquinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name3-[[3-[3-[3-(cyclopentylamino)-6-methoxycarbonylquinoxalin-2-yl]phenyl]cyclopentyl]-methylamino]-2-phenylquinoxaline-6-carboxylic acid
PubChem CID123509707
Molecular FormulaC42H40N6O4
Molecular Weight692.82 g/mol
Exact Mass692.31
IUPAC Name3-[[3-[3-[3-(cyclopentylamino)-6-methoxycarbonylquinoxalin-2-yl]phenyl]cyclopentyl]-methylamino]-2-phenylquinoxaline-6-carboxylic acid
SMILESCOC(=O)c1ccc2nc(-c3cccc(C4CCC(N(C)c5nc6cc(C(=O)O)ccc6nc5-c5ccccc5)C4)c3)c(NC3CCCC3)nc2c1
InChIInChI=1S/C42H40N6O4/c1-48(40-38(25-9-4-3-5-10-25)45-34-19-16-29(41(49)50)23-36(34)47-40)32-18-15-27(22-32)26-11-8-12-28(21-26)37-39(43-31-13-6-7-14-31)46-35-24-30(42(51)52-2)17-20-33(35)44-37/h3-5,8-12,16-17,19-21,23-24,27,31-32H,6-7,13-15,18,22H2,1-2H3,(H,43,46)(H,49,50)
InChIKeyOXCWVWLQMSYRHH-UHFFFAOYSA-N
XLogP8.52
TPSA130.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.82
LogP ≤ 58.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[[3-[3-[3-(cyclopentylamino)-6-methoxycarbonylquinoxalin-2-yl]phenyl]cyclopentyl]-methylamino]-2-phenylquinoxaline-6-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

Related Compounds

3-(3,4-dihydroquinolin-1(2H)-yl)-2-phenylquinoxaline-6-carboxylic acid
CID 50991018
3-(Isopropyl(methyl)amino)-2-phenylquinoxaline-6-carboxylic acid
CID 50991019
3-(Cyclohexylamino)-2-phenylquinoxaline-6-carboxylic acid
CID 50991020
3-(2-Methylpyrrolidin-1-yl)-2-phenylquinoxaline-6-carboxylic acid
CID 50991021
3-(2-Methylpiperidin-1-yl)-2-phenylquinoxaline-6-carboxylic acid
CID 50991022
3-(sec-Butyl(methyl)amino)-2-phenylquinoxaline-6-carboxylic acid
CID 50991024
3-(3-Methylmorpholino)-2-phenylquinoxaline-6-carboxylic acid
CID 50991206
(S)-3-(2-Methylpyrrolidin-1-yl)-2-phenylquinoxaline-6-carboxylic acid
CID 50991208
(S)-3-(Methyl(1-phenylethyl)amino)-2-phenylquinoxaline-6-carboxylic acid
CID 50991210
(R)-3-(sec-Butyl(methyl)amino)-2-phenylquinoxaline-6-carboxylic acid
CID 50991211
3-(Cyclopentyl(methyl)amino)-2-phenylquinoxaline-6-carboxylic acid
CID 50991309
2-(4-Fluorophenyl)-3-(3-(methoxymethyl)piperidin-1-yl)quinoxaline-6-carboxylic acid
CID 50991399

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[3-[3-(cyclopentylamino)-6-methoxycarbonylquinoxalin-2-yl]phenyl]cyclopentyl]-methylamino]-2-phenylquinoxaline-6-carboxylic acid?
The IUPAC name of 3-[[3-[3-[3-(cyclopentylamino)-6-methoxycarbonylquinoxalin-2-yl]phenyl]cyclopentyl]-methylamino]-2-phenylquinoxaline-6-carboxylic acid (CID 123509707) is 3-[[3-[3-[3-(cyclopentylamino)-6-methoxycarbonylquinoxalin-2-yl]phenyl]cyclopentyl]-methylamino]-2-phenylquinoxaline-6-carboxylic acid.
What is the SMILES notation for 3-[[3-[3-[3-(cyclopentylamino)-6-methoxycarbonylquinoxalin-2-yl]phenyl]cyclopentyl]-methylamino]-2-phenylquinoxaline-6-carboxylic acid?
The canonical SMILES for 3-[[3-[3-[3-(cyclopentylamino)-6-methoxycarbonylquinoxalin-2-yl]phenyl]cyclopentyl]-methylamino]-2-phenylquinoxaline-6-carboxylic acid is COC(=O)c1ccc2nc(-c3cccc(C4CCC(N(C)c5nc6cc(C(=O)O)ccc6nc5-c5ccccc5)C4)c3)c(NC3CCCC3)nc2c1.
What is the InChIKey of 3-[[3-[3-[3-(cyclopentylamino)-6-methoxycarbonylquinoxalin-2-yl]phenyl]cyclopentyl]-methylamino]-2-phenylquinoxaline-6-carboxylic acid?
The InChIKey is OXCWVWLQMSYRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N6O4/c1-48(40-38(25-9-4-3-5-10-25)45-34-19-16-29(41(49)50)23-36(34)47-40)32-18-15-27(22-32)26-11-8-12-28(21-26)37-39(43-31-13-6-7-14-31)46-35-24-30(42(51)52-2)17-20-33(35)44-37/h3-5,8-12,16-17,19-21,23-24,27,31-32H,6-7,13-15,18,22H2,1-2H3,(H,43,46)(H,49,50).
What are the key properties of 3-[[3-[3-[3-(cyclopentylamino)-6-methoxycarbonylquinoxalin-2-yl]phenyl]cyclopentyl]-methylamino]-2-phenylquinoxaline-6-carboxylic acid?
3-[[3-[3-[3-(cyclopentylamino)-6-methoxycarbonylquinoxalin-2-yl]phenyl]cyclopentyl]-methylamino]-2-phenylquinoxaline-6-carboxylic acid has a molecular weight of 692.82 g/mol, XLogP of 8.52, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[3-[3-(cyclopentylamino)-6-methoxycarbonylquinoxalin-2-yl]phenyl]cyclopentyl]-methylamino]-2-phenylquinoxaline-6-carboxylic acid is sourced from PubChem (CID 123509707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).