8-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one

C34H45N3O4S — CID 58982006

About 8-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one

8-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 58982006) has the molecular formula C34H45N3O4S and a molecular weight of 591.82 g/mol. Its IUPAC name is 8-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

• Compound Name: 8-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
• PubChem CID: 58982006
• Molecular Formula: C34H45N3O4S
• Molecular Weight: 591.82 g/mol
• Exact Mass: 591.31
• IUPAC Name: 8-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
• SMILES: CS(=O)(=O)c1ccc(CN2CCC3(CCN(C[C@H]4CN(C(=O)C5CCCCC5)C[C@@H]4c4ccccc4)CC3)C2=O)cc1
• InChI: InChI=1S/C34H45N3O4S/c1-42(40,41)30-14-12-26(13-15-30)22-36-21-18-34(33(36)39)16-19-35(20-17-34)23-29-24-37(32(38)28-10-6-3-7-11-28)25-31(29)27-8-4-2-5-9-27/h2,4-5,8-9,12-15,28-29,31H,3,6-7,10-11,16-25H2,1H3/t29-,31+/m0/s1
• InChIKey: JCVUEYGFGGMAEG-IGYGKHONSA-N
• XLogP: 4.73
• TPSA: 78.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.82
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one?

The IUPAC name of 8-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one (CID 58982006) is 8-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one.

What is the SMILES notation for 8-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one?

The canonical SMILES for 8-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one is CS(=O)(=O)c1ccc(CN2CCC3(CCN(C[C@H]4CN(C(=O)C5CCCCC5)C[C@@H]4c4ccccc4)CC3)C2=O)cc1.

What is the InChIKey of 8-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one?

The InChIKey is JCVUEYGFGGMAEG-IGYGKHONSA-N. The full InChI is InChI=1S/C34H45N3O4S/c1-42(40,41)30-14-12-26(13-15-30)22-36-21-18-34(33(36)39)16-19-35(20-17-34)23-29-24-37(32(38)28-10-6-3-7-11-28)25-31(29)27-8-4-2-5-9-27/h2,4-5,8-9,12-15,28-29,31H,3,6-7,10-11,16-25H2,1H3/t29-,31+/m0/s1.

What are the key properties of 8-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one?

8-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 591.82 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 58982006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).