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

C32H43N3O5S2 — CID 67369727

IUPAC8-[(1-cyclopentylsulfonyl-4-phenylpyrrolidin-3-yl)methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCS(=O)(=O)c1ccc(CN2CCC3(CCN(CC4CN(S(=O)(=O)C5CCCC5)CC4c4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C32H43N3O5S2/c1-41(37,38)28-13-11-25(12-14-28)21-34-20-17-32(31(34)36)15-18-33(19-16-32)22-27-23-35(42(39,40)29-9-5-6-10-29)24-30(27)26-7-3-2-4-8-26/h2-4,7-8,11-14,27,29-30H,5-6,9-10,15-24H2,1H3
InChIKeyYQVDTYQINWGVDI-UHFFFAOYSA-N
MW613.85 g/mol
LogP3.89
Rot. Bonds8

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

8-[(1-cyclopentylsulfonyl-4-phenylpyrrolidin-3-yl)methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 67369727) has the molecular formula C32H43N3O5S2 and a molecular weight of 613.85 g/mol. Its IUPAC name is 8-[(1-cyclopentylsulfonyl-4-phenylpyrrolidin-3-yl)methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-[(1-cyclopentylsulfonyl-4-phenylpyrrolidin-3-yl)methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID67369727
Molecular FormulaC32H43N3O5S2
Molecular Weight613.85 g/mol
Exact Mass613.26
IUPAC Name8-[(1-cyclopentylsulfonyl-4-phenylpyrrolidin-3-yl)methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCS(=O)(=O)c1ccc(CN2CCC3(CCN(CC4CN(S(=O)(=O)C5CCCC5)CC4c4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C32H43N3O5S2/c1-41(37,38)28-13-11-25(12-14-28)21-34-20-17-32(31(34)36)15-18-33(19-16-32)22-27-23-35(42(39,40)29-9-5-6-10-29)24-30(27)26-7-3-2-4-8-26/h2-4,7-8,11-14,27,29-30H,5-6,9-10,15-24H2,1H3
InChIKeyYQVDTYQINWGVDI-UHFFFAOYSA-N
XLogP3.89
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.85
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-methylsulfonylphenyl)methyl]-8-[[(3S)-4-phenyl-1-propan-2-ylsulfonylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
CID 158072080
8-[(1-cyclopropylsulfonyl-4-phenylpyrrolidin-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
CID 67371108
8-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 58982006
8-[[1-(cyclobutanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 67368068
8-[[1-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 67367908
8-[(1-acetyl-4-phenylpyrrolidin-3-yl)methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
CID 67369804
8-[[1-(2-cyclopropylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
CID 67369627
8-[[1-(2-methoxyacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 67368685
8-[[1-(2-methylbenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 67368930
8-[[(3S,4S)-1-(2-fluorobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 11387863
8-[[1-(2-fluorobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 67367832
2-[(4-methylsulfonylphenyl)methyl]-8-[[4-phenyl-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 67368786

Frequently Asked Questions

What is the IUPAC name of 8-[(1-cyclopentylsulfonyl-4-phenylpyrrolidin-3-yl)methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 8-[(1-cyclopentylsulfonyl-4-phenylpyrrolidin-3-yl)methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one (CID 67369727) is 8-[(1-cyclopentylsulfonyl-4-phenylpyrrolidin-3-yl)methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-[(1-cyclopentylsulfonyl-4-phenylpyrrolidin-3-yl)methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 8-[(1-cyclopentylsulfonyl-4-phenylpyrrolidin-3-yl)methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one is CS(=O)(=O)c1ccc(CN2CCC3(CCN(CC4CN(S(=O)(=O)C5CCCC5)CC4c4ccccc4)CC3)C2=O)cc1.
What is the InChIKey of 8-[(1-cyclopentylsulfonyl-4-phenylpyrrolidin-3-yl)methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is YQVDTYQINWGVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O5S2/c1-41(37,38)28-13-11-25(12-14-28)21-34-20-17-32(31(34)36)15-18-33(19-16-32)22-27-23-35(42(39,40)29-9-5-6-10-29)24-30(27)26-7-3-2-4-8-26/h2-4,7-8,11-14,27,29-30H,5-6,9-10,15-24H2,1H3.
What are the key properties of 8-[(1-cyclopentylsulfonyl-4-phenylpyrrolidin-3-yl)methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one?
8-[(1-cyclopentylsulfonyl-4-phenylpyrrolidin-3-yl)methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 613.85 g/mol, XLogP of 3.89, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1-cyclopentylsulfonyl-4-phenylpyrrolidin-3-yl)methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 67369727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).