2-[(4-methylsulfonylphenyl)methyl]-8-[[(3S)-4-phenyl-1-propan-2-ylsulfonylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride

C30H42ClN3O5S2 — CID 158072080

About 2-[(4-methylsulfonylphenyl)methyl]-8-[[(3S)-4-phenyl-1-propan-2-ylsulfonylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride

2-[(4-methylsulfonylphenyl)methyl]-8-[[(3S)-4-phenyl-1-propan-2-ylsulfonylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride (PubChem CID 158072080) has the molecular formula C30H42ClN3O5S2 and a molecular weight of 624.27 g/mol. Its IUPAC name is 2-[(4-methylsulfonylphenyl)methyl]-8-[[(3S)-4-phenyl-1-propan-2-ylsulfonylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride.

Molecular Properties

• Compound Name: 2-[(4-methylsulfonylphenyl)methyl]-8-[[(3S)-4-phenyl-1-propan-2-ylsulfonylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
• PubChem CID: 158072080
• Molecular Formula: C30H42ClN3O5S2
• Molecular Weight: 624.27 g/mol
• Exact Mass: 623.23
• IUPAC Name: 2-[(4-methylsulfonylphenyl)methyl]-8-[[(3S)-4-phenyl-1-propan-2-ylsulfonylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
• SMILES: CC(C)S(=O)(=O)N1CC(c2ccccc2)[C@@H](CN2CCC3(CC2)CCN(Cc2ccc(S(C)(=O)=O)cc2)C3=O)C1.Cl
• InChI: InChI=1S/C30H41N3O5S2.ClH/c1-23(2)40(37,38)33-21-26(28(22-33)25-7-5-4-6-8-25)20-31-16-13-30(14-17-31)15-18-32(29(30)34)19-24-9-11-27(12-10-24)39(3,35)36;/h4-12,23,26,28H,13-22H2,1-3H3;1H/t26-,28?;/m0./s1
• InChIKey: UIKOXOCODMFDHK-JIPBPXDQSA-N
• XLogP: 3.78
• TPSA: 95.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.27
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(4-methylsulfonylphenyl)methyl]-8-[[(3S)-4-phenyl-1-propan-2-ylsulfonylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride (CID 158072080) is 2-[(4-methylsulfonylphenyl)methyl]-8-[[(3S)-4-phenyl-1-propan-2-ylsulfonylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride.

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

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

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

The InChIKey is UIKOXOCODMFDHK-JIPBPXDQSA-N. The full InChI is InChI=1S/C30H41N3O5S2.ClH/c1-23(2)40(37,38)33-21-26(28(22-33)25-7-5-4-6-8-25)20-31-16-13-30(14-17-31)15-18-32(29(30)34)19-24-9-11-27(12-10-24)39(3,35)36;/h4-12,23,26,28H,13-22H2,1-3H3;1H/t26-,28?;/m0./s1.

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

2-[(4-methylsulfonylphenyl)methyl]-8-[[(3S)-4-phenyl-1-propan-2-ylsulfonylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride has a molecular weight of 624.27 g/mol, XLogP of 3.78, 8 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-[[(3S)-4-phenyl-1-propan-2-ylsulfonylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride is sourced from PubChem (CID 158072080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).