4-[2-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]quinolin-6-yl]-1-(4-methylphenyl)sulfonyl-6H-pyrrolo[2,3-c]pyridin-7-one

C37H35N5O5S — CID 164705162

About 4-[2-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]quinolin-6-yl]-1-(4-methylphenyl)sulfonyl-6H-pyrrolo[2,3-c]pyridin-7-one

4-[2-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]quinolin-6-yl]-1-(4-methylphenyl)sulfonyl-6H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 164705162) has the molecular formula C37H35N5O5S and a molecular weight of 661.78 g/mol. Its IUPAC name is 4-[2-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]quinolin-6-yl]-1-(4-methylphenyl)sulfonyl-6H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

• Compound Name: 4-[2-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]quinolin-6-yl]-1-(4-methylphenyl)sulfonyl-6H-pyrrolo[2,3-c]pyridin-7-one
• PubChem CID: 164705162
• Molecular Formula: C37H35N5O5S
• Molecular Weight: 661.78 g/mol
• Exact Mass: 661.24
• IUPAC Name: 4-[2-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]quinolin-6-yl]-1-(4-methylphenyl)sulfonyl-6H-pyrrolo[2,3-c]pyridin-7-one
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c(-c4ccc5nc(-c6ccc(OCCN7CCN(C)C(=O)[C@H]7C)cc6)ccc5c4)c[nH]c(=O)c32)cc1
• InChI: InChI=1S/C37H35N5O5S/c1-24-4-12-30(13-5-24)48(45,46)42-17-16-31-32(23-38-36(43)35(31)42)27-8-14-34-28(22-27)9-15-33(39-34)26-6-10-29(11-7-26)47-21-20-41-19-18-40(3)37(44)25(41)2/h4-17,22-23,25H,18-21H2,1-3H3,(H,38,43)/t25-/m1/s1
• InChIKey: QIHHRBITWRUIIB-RUZDIDTESA-N
• XLogP: 5.30
• TPSA: 117.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.78
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]quinolin-6-yl]-1-(4-methylphenyl)sulfonyl-6H-pyrrolo[2,3-c]pyridin-7-one?

The IUPAC name of 4-[2-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]quinolin-6-yl]-1-(4-methylphenyl)sulfonyl-6H-pyrrolo[2,3-c]pyridin-7-one (CID 164705162) is 4-[2-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]quinolin-6-yl]-1-(4-methylphenyl)sulfonyl-6H-pyrrolo[2,3-c]pyridin-7-one.

What is the SMILES notation for 4-[2-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]quinolin-6-yl]-1-(4-methylphenyl)sulfonyl-6H-pyrrolo[2,3-c]pyridin-7-one?

The canonical SMILES for 4-[2-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]quinolin-6-yl]-1-(4-methylphenyl)sulfonyl-6H-pyrrolo[2,3-c]pyridin-7-one is Cc1ccc(S(=O)(=O)n2ccc3c(-c4ccc5nc(-c6ccc(OCCN7CCN(C)C(=O)[C@H]7C)cc6)ccc5c4)c[nH]c(=O)c32)cc1.

What is the InChIKey of 4-[2-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]quinolin-6-yl]-1-(4-methylphenyl)sulfonyl-6H-pyrrolo[2,3-c]pyridin-7-one?

The InChIKey is QIHHRBITWRUIIB-RUZDIDTESA-N. The full InChI is InChI=1S/C37H35N5O5S/c1-24-4-12-30(13-5-24)48(45,46)42-17-16-31-32(23-38-36(43)35(31)42)27-8-14-34-28(22-27)9-15-33(39-34)26-6-10-29(11-7-26)47-21-20-41-19-18-40(3)37(44)25(41)2/h4-17,22-23,25H,18-21H2,1-3H3,(H,38,43)/t25-/m1/s1.

What are the key properties of 4-[2-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]quinolin-6-yl]-1-(4-methylphenyl)sulfonyl-6H-pyrrolo[2,3-c]pyridin-7-one?

4-[2-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]quinolin-6-yl]-1-(4-methylphenyl)sulfonyl-6H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 661.78 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]quinolin-6-yl]-1-(4-methylphenyl)sulfonyl-6H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 164705162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).