8-[[(3S,4S)-1-(cyclohexylmethyl)-4-phenylpyrrolidin-3-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

C33H44N4O4S — CID 11664528

About 8-[[(3S,4S)-1-(cyclohexylmethyl)-4-phenylpyrrolidin-3-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-[[(3S,4S)-1-(cyclohexylmethyl)-4-phenylpyrrolidin-3-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 11664528) has the molecular formula C33H44N4O4S and a molecular weight of 592.81 g/mol. Its IUPAC name is 8-[[(3S,4S)-1-(cyclohexylmethyl)-4-phenylpyrrolidin-3-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

• Compound Name: 8-[[(3S,4S)-1-(cyclohexylmethyl)-4-phenylpyrrolidin-3-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• PubChem CID: 11664528
• Molecular Formula: C33H44N4O4S
• Molecular Weight: 592.81 g/mol
• Exact Mass: 592.31
• IUPAC Name: 8-[[(3S,4S)-1-(cyclohexylmethyl)-4-phenylpyrrolidin-3-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• SMILES: CS(=O)(=O)c1ccc(CN2C(=O)NC3(CCN(C[C@H]4CN(CC5CCCCC5)C[C@@H]4c4ccccc4)CC3)C2=O)cc1
• InChI: InChI=1S/C33H44N4O4S/c1-42(40,41)29-14-12-26(13-15-29)21-37-31(38)33(34-32(37)39)16-18-35(19-17-33)22-28-23-36(20-25-8-4-2-5-9-25)24-30(28)27-10-6-3-7-11-27/h3,6-7,10-15,25,28,30H,2,4-5,8-9,16-24H2,1H3,(H,34,39)/t28-,30+/m0/s1
• InChIKey: OUMWVIXYHBNEAK-MFMCTBQISA-N
• XLogP: 4.27
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.81
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[[(3S,4S)-1-(cyclohexylmethyl)-4-phenylpyrrolidin-3-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The IUPAC name of 8-[[(3S,4S)-1-(cyclohexylmethyl)-4-phenylpyrrolidin-3-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 11664528) is 8-[[(3S,4S)-1-(cyclohexylmethyl)-4-phenylpyrrolidin-3-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

What is the SMILES notation for 8-[[(3S,4S)-1-(cyclohexylmethyl)-4-phenylpyrrolidin-3-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The canonical SMILES for 8-[[(3S,4S)-1-(cyclohexylmethyl)-4-phenylpyrrolidin-3-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is CS(=O)(=O)c1ccc(CN2C(=O)NC3(CCN(C[C@H]4CN(CC5CCCCC5)C[C@@H]4c4ccccc4)CC3)C2=O)cc1.

What is the InChIKey of 8-[[(3S,4S)-1-(cyclohexylmethyl)-4-phenylpyrrolidin-3-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The InChIKey is OUMWVIXYHBNEAK-MFMCTBQISA-N. The full InChI is InChI=1S/C33H44N4O4S/c1-42(40,41)29-14-12-26(13-15-29)21-37-31(38)33(34-32(37)39)16-18-35(19-17-33)22-28-23-36(20-25-8-4-2-5-9-25)24-30(28)27-10-6-3-7-11-27/h3,6-7,10-15,25,28,30H,2,4-5,8-9,16-24H2,1H3,(H,34,39)/t28-,30+/m0/s1.

What are the key properties of 8-[[(3S,4S)-1-(cyclohexylmethyl)-4-phenylpyrrolidin-3-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?

8-[[(3S,4S)-1-(cyclohexylmethyl)-4-phenylpyrrolidin-3-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 592.81 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[(3S,4S)-1-(cyclohexylmethyl)-4-phenylpyrrolidin-3-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 11664528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).