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

C32H42ClN3O4S — CID 67369627

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

8-[[1-(2-cyclopropylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride (PubChem CID 67369627) has the molecular formula C32H42ClN3O4S and a molecular weight of 600.23 g/mol. Its IUPAC name is 8-[[1-(2-cyclopropylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride.

Molecular Properties

• Compound Name: 8-[[1-(2-cyclopropylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
• PubChem CID: 67369627
• Molecular Formula: C32H42ClN3O4S
• Molecular Weight: 600.23 g/mol
• Exact Mass: 599.26
• IUPAC Name: 8-[[1-(2-cyclopropylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
• SMILES: CS(=O)(=O)c1ccc(CN2CCC3(CCN(CC4CN(C(=O)CC5CC5)CC4c4ccccc4)CC3)C2=O)cc1.Cl
• InChI: InChI=1S/C32H41N3O4S.ClH/c1-40(38,39)28-11-9-25(10-12-28)20-34-18-15-32(31(34)37)13-16-33(17-14-32)21-27-22-35(30(36)19-24-7-8-24)23-29(27)26-5-3-2-4-6-26;/h2-6,9-12,24,27,29H,7-8,13-23H2,1H3;1H
• InChIKey: ALYJXNCIUHNOFE-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 78.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.23
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 8-[[1-(2-cyclopropylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride (CID 67369627) is 8-[[1-(2-cyclopropylacetyl)-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-(2-cyclopropylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride?

The canonical SMILES for 8-[[1-(2-cyclopropylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride is CS(=O)(=O)c1ccc(CN2CCC3(CCN(CC4CN(C(=O)CC5CC5)CC4c4ccccc4)CC3)C2=O)cc1.Cl.

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

The InChIKey is ALYJXNCIUHNOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O4S.ClH/c1-40(38,39)28-11-9-25(10-12-28)20-34-18-15-32(31(34)37)13-16-33(17-14-32)21-27-22-35(30(36)19-24-7-8-24)23-29(27)26-5-3-2-4-6-26;/h2-6,9-12,24,27,29H,7-8,13-23H2,1H3;1H.

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

8-[[1-(2-cyclopropylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride has a molecular weight of 600.23 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[1-(2-cyclopropylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride is sourced from PubChem (CID 67369627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).