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

C29H38ClN3O4S — CID 67369804

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

8-[(1-acetyl-4-phenylpyrrolidin-3-yl)methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride (PubChem CID 67369804) has the molecular formula C29H38ClN3O4S and a molecular weight of 560.16 g/mol. Its IUPAC name is 8-[(1-acetyl-4-phenylpyrrolidin-3-yl)methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride.

Molecular Properties

• Compound Name: 8-[(1-acetyl-4-phenylpyrrolidin-3-yl)methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
• PubChem CID: 67369804
• Molecular Formula: C29H38ClN3O4S
• Molecular Weight: 560.16 g/mol
• Exact Mass: 559.23
• IUPAC Name: 8-[(1-acetyl-4-phenylpyrrolidin-3-yl)methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
• SMILES: CC(=O)N1CC(CN2CCC3(CC2)CCN(Cc2ccc(S(C)(=O)=O)cc2)C3=O)C(c2ccccc2)C1.Cl
• InChI: InChI=1S/C29H37N3O4S.ClH/c1-22(33)32-20-25(27(21-32)24-6-4-3-5-7-24)19-30-15-12-29(13-16-30)14-17-31(28(29)34)18-23-8-10-26(11-9-23)37(2,35)36;/h3-11,25,27H,12-21H2,1-2H3;1H
• InChIKey: IUCOAHXHFRNRBI-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 78.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.16
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-[(1-acetyl-4-phenylpyrrolidin-3-yl)methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride?

The IUPAC name of 8-[(1-acetyl-4-phenylpyrrolidin-3-yl)methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride (CID 67369804) is 8-[(1-acetyl-4-phenylpyrrolidin-3-yl)methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride.

What is the SMILES notation for 8-[(1-acetyl-4-phenylpyrrolidin-3-yl)methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride?

The canonical SMILES for 8-[(1-acetyl-4-phenylpyrrolidin-3-yl)methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride is CC(=O)N1CC(CN2CCC3(CC2)CCN(Cc2ccc(S(C)(=O)=O)cc2)C3=O)C(c2ccccc2)C1.Cl.

What is the InChIKey of 8-[(1-acetyl-4-phenylpyrrolidin-3-yl)methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride?

The InChIKey is IUCOAHXHFRNRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O4S.ClH/c1-22(33)32-20-25(27(21-32)24-6-4-3-5-7-24)19-30-15-12-29(13-16-30)14-17-31(28(29)34)18-23-8-10-26(11-9-23)37(2,35)36;/h3-11,25,27H,12-21H2,1-2H3;1H.

What are the key properties of 8-[(1-acetyl-4-phenylpyrrolidin-3-yl)methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride?

8-[(1-acetyl-4-phenylpyrrolidin-3-yl)methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride has a molecular weight of 560.16 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(1-acetyl-4-phenylpyrrolidin-3-yl)methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride is sourced from PubChem (CID 67369804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).