4-[2-[4-[2-[(2R)-2,4-dimethyl-5-oxopiperazin-1-yl]ethoxy]phenyl]quinolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one

C38H37N5O5S — CID 164705159

About 4-[2-[4-[2-[(2R)-2,4-dimethyl-5-oxopiperazin-1-yl]ethoxy]phenyl]quinolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one

4-[2-[4-[2-[(2R)-2,4-dimethyl-5-oxopiperazin-1-yl]ethoxy]phenyl]quinolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one (PubChem CID 164705159) has the molecular formula C38H37N5O5S and a molecular weight of 675.81 g/mol. Its IUPAC name is 4-[2-[4-[2-[(2R)-2,4-dimethyl-5-oxopiperazin-1-yl]ethoxy]phenyl]quinolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

• Compound Name: 4-[2-[4-[2-[(2R)-2,4-dimethyl-5-oxopiperazin-1-yl]ethoxy]phenyl]quinolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
• PubChem CID: 164705159
• Molecular Formula: C38H37N5O5S
• Molecular Weight: 675.81 g/mol
• Exact Mass: 675.25
• IUPAC Name: 4-[2-[4-[2-[(2R)-2,4-dimethyl-5-oxopiperazin-1-yl]ethoxy]phenyl]quinolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c(-c4ccc5nc(-c6ccc(OCCN7CC(=O)N(C)C[C@H]7C)cc6)ccc5c4)cn(C)c(=O)c32)cc1
• InChI: InChI=1S/C38H37N5O5S/c1-25-5-13-31(14-6-25)49(46,47)43-18-17-32-33(23-41(4)38(45)37(32)43)28-9-15-35-29(21-28)10-16-34(39-35)27-7-11-30(12-8-27)48-20-19-42-24-36(44)40(3)22-26(42)2/h5-18,21,23,26H,19-20,22,24H2,1-4H3/t26-/m1/s1
• InChIKey: GWMUYQWQMCEZIW-AREMUKBSSA-N
• XLogP: 5.31
• TPSA: 106.74 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.81
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-[(2R)-2,4-dimethyl-5-oxopiperazin-1-yl]ethoxy]phenyl]quinolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one?

The IUPAC name of 4-[2-[4-[2-[(2R)-2,4-dimethyl-5-oxopiperazin-1-yl]ethoxy]phenyl]quinolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one (CID 164705159) is 4-[2-[4-[2-[(2R)-2,4-dimethyl-5-oxopiperazin-1-yl]ethoxy]phenyl]quinolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one.

What is the SMILES notation for 4-[2-[4-[2-[(2R)-2,4-dimethyl-5-oxopiperazin-1-yl]ethoxy]phenyl]quinolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one?

The canonical SMILES for 4-[2-[4-[2-[(2R)-2,4-dimethyl-5-oxopiperazin-1-yl]ethoxy]phenyl]quinolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one is Cc1ccc(S(=O)(=O)n2ccc3c(-c4ccc5nc(-c6ccc(OCCN7CC(=O)N(C)C[C@H]7C)cc6)ccc5c4)cn(C)c(=O)c32)cc1.

What is the InChIKey of 4-[2-[4-[2-[(2R)-2,4-dimethyl-5-oxopiperazin-1-yl]ethoxy]phenyl]quinolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one?

The InChIKey is GWMUYQWQMCEZIW-AREMUKBSSA-N. The full InChI is InChI=1S/C38H37N5O5S/c1-25-5-13-31(14-6-25)49(46,47)43-18-17-32-33(23-41(4)38(45)37(32)43)28-9-15-35-29(21-28)10-16-34(39-35)27-7-11-30(12-8-27)48-20-19-42-24-36(44)40(3)22-26(42)2/h5-18,21,23,26H,19-20,22,24H2,1-4H3/t26-/m1/s1.

What are the key properties of 4-[2-[4-[2-[(2R)-2,4-dimethyl-5-oxopiperazin-1-yl]ethoxy]phenyl]quinolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one?

4-[2-[4-[2-[(2R)-2,4-dimethyl-5-oxopiperazin-1-yl]ethoxy]phenyl]quinolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one has a molecular weight of 675.81 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[2-[(2R)-2,4-dimethyl-5-oxopiperazin-1-yl]ethoxy]phenyl]quinolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 164705159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).