8-[2-cyclopropyl-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]ethyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride

C31H40ClN3O4S — CID 67372148

IUPAC8-[2-cyclopropyl-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]ethyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
SMILESCS(=O)(=O)c1ccc(CN2CCC3(CCN(C(C(=O)C4CC4)[C@@H]4CNC[C@@H]4c4ccccc4)CC3)C2=O)cc1.Cl
InChIInChI=1S/C31H39N3O4S.ClH/c1-39(37,38)25-11-7-22(8-12-25)21-34-18-15-31(30(34)36)13-16-33(17-14-31)28(29(35)24-9-10-24)27-20-32-19-26(27)23-5-3-2-4-6-23;/h2-8,11-12,24,26-28,32H,9-10,13-21H2,1H3;1H/t26-,27-,28?;/m1./s1
InChIKeyXOOKPEOXXGEDKE-UWAWSIKCSA-N
MW586.20 g/mol
LogP3.68
Rot. Bonds8

About 8-[2-cyclopropyl-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]ethyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride

8-[2-cyclopropyl-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]ethyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride (PubChem CID 67372148) has the molecular formula C31H40ClN3O4S and a molecular weight of 586.20 g/mol. Its IUPAC name is 8-[2-cyclopropyl-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]ethyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride.

Molecular Properties

Compound Name8-[2-cyclopropyl-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]ethyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
PubChem CID67372148
Molecular FormulaC31H40ClN3O4S
Molecular Weight586.20 g/mol
Exact Mass585.24
IUPAC Name8-[2-cyclopropyl-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]ethyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
SMILESCS(=O)(=O)c1ccc(CN2CCC3(CCN(C(C(=O)C4CC4)[C@@H]4CNC[C@@H]4c4ccccc4)CC3)C2=O)cc1.Cl
InChIInChI=1S/C31H39N3O4S.ClH/c1-39(37,38)25-11-7-22(8-12-25)21-34-18-15-31(30(34)36)13-16-33(17-14-31)28(29(35)24-9-10-24)27-20-32-19-26(27)23-5-3-2-4-6-23;/h2-8,11-12,24,26-28,32H,9-10,13-21H2,1H3;1H/t26-,27-,28?;/m1./s1
InChIKeyXOOKPEOXXGEDKE-UWAWSIKCSA-N
XLogP3.68
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.20
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 8-[2-cyclopropyl-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]ethyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride?
The IUPAC name of 8-[2-cyclopropyl-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]ethyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride (CID 67372148) is 8-[2-cyclopropyl-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]ethyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride.
What is the SMILES notation for 8-[2-cyclopropyl-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]ethyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride?
The canonical SMILES for 8-[2-cyclopropyl-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]ethyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride is CS(=O)(=O)c1ccc(CN2CCC3(CCN(C(C(=O)C4CC4)[C@@H]4CNC[C@@H]4c4ccccc4)CC3)C2=O)cc1.Cl.
What is the InChIKey of 8-[2-cyclopropyl-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]ethyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride?
The InChIKey is XOOKPEOXXGEDKE-UWAWSIKCSA-N. The full InChI is InChI=1S/C31H39N3O4S.ClH/c1-39(37,38)25-11-7-22(8-12-25)21-34-18-15-31(30(34)36)13-16-33(17-14-31)28(29(35)24-9-10-24)27-20-32-19-26(27)23-5-3-2-4-6-23;/h2-8,11-12,24,26-28,32H,9-10,13-21H2,1H3;1H/t26-,27-,28?;/m1./s1.
What are the key properties of 8-[2-cyclopropyl-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]ethyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride?
8-[2-cyclopropyl-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]ethyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride has a molecular weight of 586.20 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-cyclopropyl-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]ethyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride is sourced from PubChem (CID 67372148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).