2-[(4-methylsulfonylphenyl)methyl]-8-[[4-phenyl-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one

C32H37N3O4S2 — CID 67368786

About 2-[(4-methylsulfonylphenyl)methyl]-8-[[4-phenyl-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one

2-[(4-methylsulfonylphenyl)methyl]-8-[[4-phenyl-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 67368786) has the molecular formula C32H37N3O4S2 and a molecular weight of 591.80 g/mol. Its IUPAC name is 2-[(4-methylsulfonylphenyl)methyl]-8-[[4-phenyl-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

• Compound Name: 2-[(4-methylsulfonylphenyl)methyl]-8-[[4-phenyl-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one
• PubChem CID: 67368786
• Molecular Formula: C32H37N3O4S2
• Molecular Weight: 591.80 g/mol
• Exact Mass: 591.22
• IUPAC Name: 2-[(4-methylsulfonylphenyl)methyl]-8-[[4-phenyl-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one
• SMILES: CS(=O)(=O)c1ccc(CN2CCC3(CCN(CC4CN(C(=O)c5cccs5)CC4c4ccccc4)CC3)C2=O)cc1
• InChI: InChI=1S/C32H37N3O4S2/c1-41(38,39)27-11-9-24(10-12-27)20-34-18-15-32(31(34)37)13-16-33(17-14-32)21-26-22-35(30(36)29-8-5-19-40-29)23-28(26)25-6-3-2-4-7-25/h2-12,19,26,28H,13-18,20-23H2,1H3
• InChIKey: IHLYWOYMDKQVRW-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 78.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.80
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(4-methylsulfonylphenyl)methyl]-8-[[4-phenyl-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one (CID 67368786) is 2-[(4-methylsulfonylphenyl)methyl]-8-[[4-phenyl-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one.

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

The canonical SMILES for 2-[(4-methylsulfonylphenyl)methyl]-8-[[4-phenyl-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one is CS(=O)(=O)c1ccc(CN2CCC3(CCN(CC4CN(C(=O)c5cccs5)CC4c4ccccc4)CC3)C2=O)cc1.

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

The InChIKey is IHLYWOYMDKQVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O4S2/c1-41(38,39)27-11-9-24(10-12-27)20-34-18-15-32(31(34)37)13-16-33(17-14-32)21-26-22-35(30(36)29-8-5-19-40-29)23-28(26)25-6-3-2-4-7-25/h2-12,19,26,28H,13-18,20-23H2,1H3.

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

2-[(4-methylsulfonylphenyl)methyl]-8-[[4-phenyl-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 591.80 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-methylsulfonylphenyl)methyl]-8-[[4-phenyl-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 67368786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).