N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]pyridine-4-carboxamide

C31H36N4O4S — CID 59998921

About N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]pyridine-4-carboxamide

N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]pyridine-4-carboxamide (PubChem CID 59998921) has the molecular formula C31H36N4O4S and a molecular weight of 560.72 g/mol. Its IUPAC name is N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]pyridine-4-carboxamide
• PubChem CID: 59998921
• Molecular Formula: C31H36N4O4S
• Molecular Weight: 560.72 g/mol
• Exact Mass: 560.25
• IUPAC Name: N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]pyridine-4-carboxamide
• SMILES: CS(=O)(=O)c1ccc(CN2CCC3(CCN(CCC(NC(=O)c4ccncc4)c4ccccc4)CC3)C2=O)cc1
• InChI: InChI=1S/C31H36N4O4S/c1-40(38,39)27-9-7-24(8-10-27)23-35-22-16-31(30(35)37)14-20-34(21-15-31)19-13-28(25-5-3-2-4-6-25)33-29(36)26-11-17-32-18-12-26/h2-12,17-18,28H,13-16,19-23H2,1H3,(H,33,36)
• InChIKey: XPLLCKLNMCFBRW-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 99.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.72
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]pyridine-4-carboxamide?

The IUPAC name of N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]pyridine-4-carboxamide (CID 59998921) is N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]pyridine-4-carboxamide.

What is the SMILES notation for N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]pyridine-4-carboxamide?

The canonical SMILES for N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]pyridine-4-carboxamide is CS(=O)(=O)c1ccc(CN2CCC3(CCN(CCC(NC(=O)c4ccncc4)c4ccccc4)CC3)C2=O)cc1.

What is the InChIKey of N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]pyridine-4-carboxamide?

The InChIKey is XPLLCKLNMCFBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O4S/c1-40(38,39)27-9-7-24(8-10-27)23-35-22-16-31(30(35)37)14-20-34(21-15-31)19-13-28(25-5-3-2-4-6-25)33-29(36)26-11-17-32-18-12-26/h2-12,17-18,28H,13-16,19-23H2,1H3,(H,33,36).

What are the key properties of N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]pyridine-4-carboxamide?

N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]pyridine-4-carboxamide has a molecular weight of 560.72 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]pyridine-4-carboxamide is sourced from PubChem (CID 59998921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).