8-[4,4-dimethyl-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]pentyl]-1-ethyl-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride

C34H47ClN4O5S — CID 68626172

IUPAC8-[4,4-dimethyl-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]pentyl]-1-ethyl-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride
SMILESCCN1C(=O)N(Cc2ccc(S(C)(=O)=O)cc2)C(=O)C12CCN(C(C(=O)CC(C)(C)C)[C@@H]1CNC[C@@H]1c1ccccc1)CC2.Cl
InChIInChI=1S/C34H46N4O5S.ClH/c1-6-38-32(41)37(23-24-12-14-26(15-13-24)44(5,42)43)31(40)34(38)16-18-36(19-17-34)30(29(39)20-33(2,3)4)28-22-35-21-27(28)25-10-8-7-9-11-25;/h7-15,27-28,30,35H,6,16-23H2,1-5H3;1H/t27-,28-,30?;/m1./s1
InChIKeyGXEDTYAWZSXUBT-FOISKCQSSA-N
MW659.29 g/mol
LogP4.51
Rot. Bonds9

About 8-[4,4-dimethyl-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]pentyl]-1-ethyl-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride

8-[4,4-dimethyl-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]pentyl]-1-ethyl-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride (PubChem CID 68626172) has the molecular formula C34H47ClN4O5S and a molecular weight of 659.29 g/mol. Its IUPAC name is 8-[4,4-dimethyl-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]pentyl]-1-ethyl-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride.

Molecular Properties

Compound Name8-[4,4-dimethyl-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]pentyl]-1-ethyl-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride
PubChem CID68626172
Molecular FormulaC34H47ClN4O5S
Molecular Weight659.29 g/mol
Exact Mass658.30
IUPAC Name8-[4,4-dimethyl-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]pentyl]-1-ethyl-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride
SMILESCCN1C(=O)N(Cc2ccc(S(C)(=O)=O)cc2)C(=O)C12CCN(C(C(=O)CC(C)(C)C)[C@@H]1CNC[C@@H]1c1ccccc1)CC2.Cl
InChIInChI=1S/C34H46N4O5S.ClH/c1-6-38-32(41)37(23-24-12-14-26(15-13-24)44(5,42)43)31(40)34(38)16-18-36(19-17-34)30(29(39)20-33(2,3)4)28-22-35-21-27(28)25-10-8-7-9-11-25;/h7-15,27-28,30,35H,6,16-23H2,1-5H3;1H/t27-,28-,30?;/m1./s1
InChIKeyGXEDTYAWZSXUBT-FOISKCQSSA-N
XLogP4.51
TPSA107.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.29
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8-[4,4-dimethyl-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]pentyl]-1-ethyl-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;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 8-[4,4-dimethyl-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]pentyl]-1-ethyl-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride?
The IUPAC name of 8-[4,4-dimethyl-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]pentyl]-1-ethyl-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride (CID 68626172) is 8-[4,4-dimethyl-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]pentyl]-1-ethyl-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride.
What is the SMILES notation for 8-[4,4-dimethyl-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]pentyl]-1-ethyl-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride?
The canonical SMILES for 8-[4,4-dimethyl-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]pentyl]-1-ethyl-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride is CCN1C(=O)N(Cc2ccc(S(C)(=O)=O)cc2)C(=O)C12CCN(C(C(=O)CC(C)(C)C)[C@@H]1CNC[C@@H]1c1ccccc1)CC2.Cl.
What is the InChIKey of 8-[4,4-dimethyl-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]pentyl]-1-ethyl-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride?
The InChIKey is GXEDTYAWZSXUBT-FOISKCQSSA-N. The full InChI is InChI=1S/C34H46N4O5S.ClH/c1-6-38-32(41)37(23-24-12-14-26(15-13-24)44(5,42)43)31(40)34(38)16-18-36(19-17-34)30(29(39)20-33(2,3)4)28-22-35-21-27(28)25-10-8-7-9-11-25;/h7-15,27-28,30,35H,6,16-23H2,1-5H3;1H/t27-,28-,30?;/m1./s1.
What are the key properties of 8-[4,4-dimethyl-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]pentyl]-1-ethyl-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride?
8-[4,4-dimethyl-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]pentyl]-1-ethyl-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride has a molecular weight of 659.29 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4,4-dimethyl-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]pentyl]-1-ethyl-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride is sourced from PubChem (CID 68626172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).