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

C30H42ClN3O5S2 — CID 67370877

IUPAC2-[(4-methylsulfonylphenyl)methyl]-8-[[(3S,4S)-4-phenylpyrrolidin-3-yl]-propan-2-ylsulfonylmethyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
SMILESCC(C)S(=O)(=O)C([C@@H]1CNC[C@@H]1c1ccccc1)N1CCC2(CCN(Cc3ccc(S(C)(=O)=O)cc3)C2=O)CC1.Cl
InChIInChI=1S/C30H41N3O5S2.ClH/c1-22(2)40(37,38)28(27-20-31-19-26(27)24-7-5-4-6-8-24)32-16-13-30(14-17-32)15-18-33(29(30)34)21-23-9-11-25(12-10-23)39(3,35)36;/h4-12,22,26-28,31H,13-21H2,1-3H3;1H/t26-,27-,28?;/m1./s1
InChIKeyKIQYPHZRRXDDGJ-UWAWSIKCSA-N
MW624.27 g/mol
LogP3.48
Rot. Bonds8

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

2-[(4-methylsulfonylphenyl)methyl]-8-[[(3S,4S)-4-phenylpyrrolidin-3-yl]-propan-2-ylsulfonylmethyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride (PubChem CID 67370877) has the molecular formula C30H42ClN3O5S2 and a molecular weight of 624.27 g/mol. Its IUPAC name is 2-[(4-methylsulfonylphenyl)methyl]-8-[[(3S,4S)-4-phenylpyrrolidin-3-yl]-propan-2-ylsulfonylmethyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride.

Molecular Properties

Compound Name2-[(4-methylsulfonylphenyl)methyl]-8-[[(3S,4S)-4-phenylpyrrolidin-3-yl]-propan-2-ylsulfonylmethyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
PubChem CID67370877
Molecular FormulaC30H42ClN3O5S2
Molecular Weight624.27 g/mol
Exact Mass623.23
IUPAC Name2-[(4-methylsulfonylphenyl)methyl]-8-[[(3S,4S)-4-phenylpyrrolidin-3-yl]-propan-2-ylsulfonylmethyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
SMILESCC(C)S(=O)(=O)C([C@@H]1CNC[C@@H]1c1ccccc1)N1CCC2(CCN(Cc3ccc(S(C)(=O)=O)cc3)C2=O)CC1.Cl
InChIInChI=1S/C30H41N3O5S2.ClH/c1-22(2)40(37,38)28(27-20-31-19-26(27)24-7-5-4-6-8-24)32-16-13-30(14-17-32)15-18-33(29(30)34)21-23-9-11-25(12-10-23)39(3,35)36;/h4-12,22,26-28,31H,13-21H2,1-3H3;1H/t26-,27-,28?;/m1./s1
InChIKeyKIQYPHZRRXDDGJ-UWAWSIKCSA-N
XLogP3.48
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.27
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(4-methylsulfonylphenyl)methyl]-8-[[(3S,4S)-4-phenylpyrrolidin-3-yl]-propan-2-ylsulfonylmethyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride 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-[[(3S,4S)-4-phenylpyrrolidin-3-yl]-propan-2-ylsulfonylmethyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride?
The IUPAC name of 2-[(4-methylsulfonylphenyl)methyl]-8-[[(3S,4S)-4-phenylpyrrolidin-3-yl]-propan-2-ylsulfonylmethyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride (CID 67370877) is 2-[(4-methylsulfonylphenyl)methyl]-8-[[(3S,4S)-4-phenylpyrrolidin-3-yl]-propan-2-ylsulfonylmethyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride.
What is the SMILES notation for 2-[(4-methylsulfonylphenyl)methyl]-8-[[(3S,4S)-4-phenylpyrrolidin-3-yl]-propan-2-ylsulfonylmethyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride?
The canonical SMILES for 2-[(4-methylsulfonylphenyl)methyl]-8-[[(3S,4S)-4-phenylpyrrolidin-3-yl]-propan-2-ylsulfonylmethyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride is CC(C)S(=O)(=O)C([C@@H]1CNC[C@@H]1c1ccccc1)N1CCC2(CCN(Cc3ccc(S(C)(=O)=O)cc3)C2=O)CC1.Cl.
What is the InChIKey of 2-[(4-methylsulfonylphenyl)methyl]-8-[[(3S,4S)-4-phenylpyrrolidin-3-yl]-propan-2-ylsulfonylmethyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride?
The InChIKey is KIQYPHZRRXDDGJ-UWAWSIKCSA-N. The full InChI is InChI=1S/C30H41N3O5S2.ClH/c1-22(2)40(37,38)28(27-20-31-19-26(27)24-7-5-4-6-8-24)32-16-13-30(14-17-32)15-18-33(29(30)34)21-23-9-11-25(12-10-23)39(3,35)36;/h4-12,22,26-28,31H,13-21H2,1-3H3;1H/t26-,27-,28?;/m1./s1.
What are the key properties of 2-[(4-methylsulfonylphenyl)methyl]-8-[[(3S,4S)-4-phenylpyrrolidin-3-yl]-propan-2-ylsulfonylmethyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride?
2-[(4-methylsulfonylphenyl)methyl]-8-[[(3S,4S)-4-phenylpyrrolidin-3-yl]-propan-2-ylsulfonylmethyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride has a molecular weight of 624.27 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylsulfonylphenyl)methyl]-8-[[(3S,4S)-4-phenylpyrrolidin-3-yl]-propan-2-ylsulfonylmethyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride is sourced from PubChem (CID 67370877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).