8-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-2-methylphenyl]ethylsulfonyl]-2-nonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C30H46N4O5S — CID 66818196

About 8-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-2-methylphenyl]ethylsulfonyl]-2-nonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

8-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-2-methylphenyl]ethylsulfonyl]-2-nonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 66818196) has the molecular formula C30H46N4O5S and a molecular weight of 574.79 g/mol. Its IUPAC name is 8-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-2-methylphenyl]ethylsulfonyl]-2-nonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

• Compound Name: 8-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-2-methylphenyl]ethylsulfonyl]-2-nonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• PubChem CID: 66818196
• Molecular Formula: C30H46N4O5S
• Molecular Weight: 574.79 g/mol
• Exact Mass: 574.32
• IUPAC Name: 8-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-2-methylphenyl]ethylsulfonyl]-2-nonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• SMILES: CCCCCCCCCC1=NC2(CCN(S(=O)(=O)CCc3ccc(C(=O)N4CC[C@@H](O)C4)cc3C)CC2)C(=O)N1
• InChI: InChI=1S/C30H46N4O5S/c1-3-4-5-6-7-8-9-10-27-31-29(37)30(32-27)15-18-34(19-16-30)40(38,39)20-14-24-11-12-25(21-23(24)2)28(36)33-17-13-26(35)22-33/h11-12,21,26,35H,3-10,13-20,22H2,1-2H3,(H,31,32,37)/t26-/m1/s1
• InChIKey: YJQZASWWWZHHKG-AREMUKBSSA-N
• XLogP: 3.58
• TPSA: 119.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.79
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-2-methylphenyl]ethylsulfonyl]-2-nonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The IUPAC name of 8-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-2-methylphenyl]ethylsulfonyl]-2-nonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 66818196) is 8-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-2-methylphenyl]ethylsulfonyl]-2-nonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

What is the SMILES notation for 8-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-2-methylphenyl]ethylsulfonyl]-2-nonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The canonical SMILES for 8-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-2-methylphenyl]ethylsulfonyl]-2-nonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one is CCCCCCCCCC1=NC2(CCN(S(=O)(=O)CCc3ccc(C(=O)N4CC[C@@H](O)C4)cc3C)CC2)C(=O)N1.

What is the InChIKey of 8-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-2-methylphenyl]ethylsulfonyl]-2-nonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The InChIKey is YJQZASWWWZHHKG-AREMUKBSSA-N. The full InChI is InChI=1S/C30H46N4O5S/c1-3-4-5-6-7-8-9-10-27-31-29(37)30(32-27)15-18-34(19-16-30)40(38,39)20-14-24-11-12-25(21-23(24)2)28(36)33-17-13-26(35)22-33/h11-12,21,26,35H,3-10,13-20,22H2,1-2H3,(H,31,32,37)/t26-/m1/s1.

What are the key properties of 8-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-2-methylphenyl]ethylsulfonyl]-2-nonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

8-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-2-methylphenyl]ethylsulfonyl]-2-nonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 574.79 g/mol, XLogP of 3.58, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-2-methylphenyl]ethylsulfonyl]-2-nonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 66818196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).