3-methyl-1-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one

C31H29N7O3S — CID 118101862

About 3-methyl-1-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one

3-methyl-1-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one (PubChem CID 118101862) has the molecular formula C31H29N7O3S and a molecular weight of 579.69 g/mol. Its IUPAC name is 3-methyl-1-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one.

Molecular Properties

• Compound Name: 3-methyl-1-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one
• PubChem CID: 118101862
• Molecular Formula: C31H29N7O3S
• Molecular Weight: 579.69 g/mol
• Exact Mass: 579.21
• IUPAC Name: 3-methyl-1-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one
• SMILES: Cc1ccc(S(=O)(=O)N2CCC(n3c(=O)n(C)c4cnc5ccc(-c6ccc(-c7cnn(C)c7)nc6)cc5c43)C2)cc1
• InChI: InChI=1S/C31H29N7O3S/c1-20-4-8-25(9-5-20)42(40,41)37-13-12-24(19-37)38-30-26-14-21(6-11-28(26)33-17-29(30)36(3)31(38)39)22-7-10-27(32-15-22)23-16-34-35(2)18-23/h4-11,14-18,24H,12-13,19H2,1-3H3
• InChIKey: CYACHPMTYAXDNS-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 107.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.69
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one?

The IUPAC name of 3-methyl-1-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one (CID 118101862) is 3-methyl-1-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one.

What is the SMILES notation for 3-methyl-1-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one?

The canonical SMILES for 3-methyl-1-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one is Cc1ccc(S(=O)(=O)N2CCC(n3c(=O)n(C)c4cnc5ccc(-c6ccc(-c7cnn(C)c7)nc6)cc5c43)C2)cc1.

What is the InChIKey of 3-methyl-1-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one?

The InChIKey is CYACHPMTYAXDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N7O3S/c1-20-4-8-25(9-5-20)42(40,41)37-13-12-24(19-37)38-30-26-14-21(6-11-28(26)33-17-29(30)36(3)31(38)39)22-7-10-27(32-15-22)23-16-34-35(2)18-23/h4-11,14-18,24H,12-13,19H2,1-3H3.

What are the key properties of 3-methyl-1-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one?

3-methyl-1-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one has a molecular weight of 579.69 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one is sourced from PubChem (CID 118101862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).