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

C31H39N3O4S — CID 67367908

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

8-[[1-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 67367908) has the molecular formula C31H39N3O4S and a molecular weight of 549.74 g/mol. Its IUPAC name is 8-[[1-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

• Compound Name: 8-[[1-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
• PubChem CID: 67367908
• Molecular Formula: C31H39N3O4S
• Molecular Weight: 549.74 g/mol
• Exact Mass: 549.27
• IUPAC Name: 8-[[1-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
• SMILES: CS(=O)(=O)c1ccc(CN2CCC3(CCN(CC4CN(C(=O)C5CC5)CC4c4ccccc4)CC3)C2=O)cc1
• InChI: InChI=1S/C31H39N3O4S/c1-39(37,38)27-11-7-23(8-12-27)19-33-18-15-31(30(33)36)13-16-32(17-14-31)20-26-21-34(29(35)25-9-10-25)22-28(26)24-5-3-2-4-6-24/h2-8,11-12,25-26,28H,9-10,13-22H2,1H3
• InChIKey: DTQPIPBBRIJIGD-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 78.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.74
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 8-[[1-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one (CID 67367908) is 8-[[1-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one.

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

The canonical SMILES for 8-[[1-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one is CS(=O)(=O)c1ccc(CN2CCC3(CCN(CC4CN(C(=O)C5CC5)CC4c4ccccc4)CC3)C2=O)cc1.

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

The InChIKey is DTQPIPBBRIJIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O4S/c1-39(37,38)27-11-7-23(8-12-27)19-33-18-15-31(30(33)36)13-16-32(17-14-31)20-26-21-34(29(35)25-9-10-25)22-28(26)24-5-3-2-4-6-24/h2-8,11-12,25-26,28H,9-10,13-22H2,1H3.

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

8-[[1-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 549.74 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[1-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 67367908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).