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

C32H42N4O4S — CID 67367876

IUPAC2-[(4-methylsulfonylphenyl)methyl]-8-[2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]-2-pyrrolidin-1-ylethyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCS(=O)(=O)c1ccc(CN2CCC3(CCN(C(C(=O)N4CCCC4)[C@@H]4CNC[C@@H]4c4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C32H42N4O4S/c1-41(39,40)26-11-9-24(10-12-26)23-36-20-15-32(31(36)38)13-18-34(19-14-32)29(30(37)35-16-5-6-17-35)28-22-33-21-27(28)25-7-3-2-4-8-25/h2-4,7-12,27-29,33H,5-6,13-23H2,1H3/t27-,28-,29?/m1/s1
InChIKeyKOUCFJDDMGXTLR-KSSJMHQNSA-N
MW578.78 g/mol
LogP2.90
Rot. Bonds7

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

2-[(4-methylsulfonylphenyl)methyl]-8-[2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]-2-pyrrolidin-1-ylethyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 67367876) has the molecular formula C32H42N4O4S and a molecular weight of 578.78 g/mol. Its IUPAC name is 2-[(4-methylsulfonylphenyl)methyl]-8-[2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]-2-pyrrolidin-1-ylethyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name2-[(4-methylsulfonylphenyl)methyl]-8-[2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]-2-pyrrolidin-1-ylethyl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID67367876
Molecular FormulaC32H42N4O4S
Molecular Weight578.78 g/mol
Exact Mass578.29
IUPAC Name2-[(4-methylsulfonylphenyl)methyl]-8-[2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]-2-pyrrolidin-1-ylethyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCS(=O)(=O)c1ccc(CN2CCC3(CCN(C(C(=O)N4CCCC4)[C@@H]4CNC[C@@H]4c4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C32H42N4O4S/c1-41(39,40)26-11-9-24(10-12-26)23-36-20-15-32(31(36)38)13-18-34(19-14-32)29(30(37)35-16-5-6-17-35)28-22-33-21-27(28)25-7-3-2-4-8-25/h2-4,7-12,27-29,33H,5-6,13-23H2,1H3/t27-,28-,29?/m1/s1
InChIKeyKOUCFJDDMGXTLR-KSSJMHQNSA-N
XLogP2.90
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.78
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(4-methylsulfonylphenyl)methyl]-8-[2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]-2-pyrrolidin-1-ylethyl]-2,8-diazaspiro[4.5]decan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylsulfonylphenyl)methyl]-8-[2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]-2-pyrrolidin-1-ylethyl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 2-[(4-methylsulfonylphenyl)methyl]-8-[2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]-2-pyrrolidin-1-ylethyl]-2,8-diazaspiro[4.5]decan-1-one (CID 67367876) is 2-[(4-methylsulfonylphenyl)methyl]-8-[2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]-2-pyrrolidin-1-ylethyl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 2-[(4-methylsulfonylphenyl)methyl]-8-[2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]-2-pyrrolidin-1-ylethyl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 2-[(4-methylsulfonylphenyl)methyl]-8-[2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]-2-pyrrolidin-1-ylethyl]-2,8-diazaspiro[4.5]decan-1-one is CS(=O)(=O)c1ccc(CN2CCC3(CCN(C(C(=O)N4CCCC4)[C@@H]4CNC[C@@H]4c4ccccc4)CC3)C2=O)cc1.
What is the InChIKey of 2-[(4-methylsulfonylphenyl)methyl]-8-[2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]-2-pyrrolidin-1-ylethyl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is KOUCFJDDMGXTLR-KSSJMHQNSA-N. The full InChI is InChI=1S/C32H42N4O4S/c1-41(39,40)26-11-9-24(10-12-26)23-36-20-15-32(31(36)38)13-18-34(19-14-32)29(30(37)35-16-5-6-17-35)28-22-33-21-27(28)25-7-3-2-4-8-25/h2-4,7-12,27-29,33H,5-6,13-23H2,1H3/t27-,28-,29?/m1/s1.
What are the key properties of 2-[(4-methylsulfonylphenyl)methyl]-8-[2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]-2-pyrrolidin-1-ylethyl]-2,8-diazaspiro[4.5]decan-1-one?
2-[(4-methylsulfonylphenyl)methyl]-8-[2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]-2-pyrrolidin-1-ylethyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 578.78 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylsulfonylphenyl)methyl]-8-[2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]-2-pyrrolidin-1-ylethyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 67367876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).