3-methyl-4-[2-[(2-nonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethyl]benzoic acid;8-[2-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]ethylsulfonyl]-2-nonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;pyrrolidine

C60H94N8O9S2 — CID 160801577

About 3-methyl-4-[2-[(2-nonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethyl]benzoic acid;8-[2-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]ethylsulfonyl]-2-nonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;pyrrolidine

3-methyl-4-[2-[(2-nonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethyl]benzoic acid;8-[2-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]ethylsulfonyl]-2-nonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;pyrrolidine (PubChem CID 160801577) has the molecular formula C60H94N8O9S2 and a molecular weight of 1135.59 g/mol. Its IUPAC name is 3-methyl-4-[2-[(2-nonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethyl]benzoic acid;8-[2-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]ethylsulfonyl]-2-nonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;pyrrolidine.

Molecular Properties

• Compound Name: 3-methyl-4-[2-[(2-nonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethyl]benzoic acid;8-[2-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]ethylsulfonyl]-2-nonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;pyrrolidine
• PubChem CID: 160801577
• Molecular Formula: C60H94N8O9S2
• Molecular Weight: 1135.59 g/mol
• Exact Mass: 1134.66
• IUPAC Name: 3-methyl-4-[2-[(2-nonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethyl]benzoic acid;8-[2-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]ethylsulfonyl]-2-nonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;pyrrolidine
• SMILES: C1CCNC1.CCCCCCCCCC1=NC2(CCN(S(=O)(=O)CCc3ccc(C(=O)N4CCCC4)cc3C)CC2)C(=O)N1.CCCCCCCCCC1=NC2(CCN(S(=O)(=O)CCc3ccc(C(=O)O)cc3C)CC2)C(=O)N1
• InChI: InChI=1S/C30H46N4O4S.C26H39N3O5S.C4H9N/c1-3-4-5-6-7-8-9-12-27-31-29(36)30(32-27)16-20-34(21-17-30)39(37,38)22-15-25-13-14-26(23-24(25)2)28(35)33-18-10-11-19-33;1-3-4-5-6-7-8-9-10-23-27-25(32)26(28-23)14-16-29(17-15-26)35(33,34)18-13-21-11-12-22(24(30)31)19-20(21)2;1-2-4-5-3-1/h13-14,23H,3-12,15-22H2,1-2H3,(H,31,32,36);11-12,19H,3-10,13-18H2,1-2H3,(H,30,31)(H,27,28,32);5H,1-4H2
• InChIKey: SDDIADANPCPODM-UHFFFAOYSA-N
• XLogP: 9.05
• TPSA: 227.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1135.59
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-[(2-nonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethyl]benzoic acid;8-[2-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]ethylsulfonyl]-2-nonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;pyrrolidine?

The IUPAC name of 3-methyl-4-[2-[(2-nonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethyl]benzoic acid;8-[2-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]ethylsulfonyl]-2-nonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;pyrrolidine (CID 160801577) is 3-methyl-4-[2-[(2-nonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethyl]benzoic acid;8-[2-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]ethylsulfonyl]-2-nonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;pyrrolidine.

What is the SMILES notation for 3-methyl-4-[2-[(2-nonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethyl]benzoic acid;8-[2-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]ethylsulfonyl]-2-nonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;pyrrolidine?

The canonical SMILES for 3-methyl-4-[2-[(2-nonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethyl]benzoic acid;8-[2-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]ethylsulfonyl]-2-nonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;pyrrolidine is C1CCNC1.CCCCCCCCCC1=NC2(CCN(S(=O)(=O)CCc3ccc(C(=O)N4CCCC4)cc3C)CC2)C(=O)N1.CCCCCCCCCC1=NC2(CCN(S(=O)(=O)CCc3ccc(C(=O)O)cc3C)CC2)C(=O)N1.

What is the InChIKey of 3-methyl-4-[2-[(2-nonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethyl]benzoic acid;8-[2-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]ethylsulfonyl]-2-nonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;pyrrolidine?

The InChIKey is SDDIADANPCPODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N4O4S.C26H39N3O5S.C4H9N/c1-3-4-5-6-7-8-9-12-27-31-29(36)30(32-27)16-20-34(21-17-30)39(37,38)22-15-25-13-14-26(23-24(25)2)28(35)33-18-10-11-19-33;1-3-4-5-6-7-8-9-10-23-27-25(32)26(28-23)14-16-29(17-15-26)35(33,34)18-13-21-11-12-22(24(30)31)19-20(21)2;1-2-4-5-3-1/h13-14,23H,3-12,15-22H2,1-2H3,(H,31,32,36);11-12,19H,3-10,13-18H2,1-2H3,(H,30,31)(H,27,28,32);5H,1-4H2.

What are the key properties of 3-methyl-4-[2-[(2-nonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethyl]benzoic acid;8-[2-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]ethylsulfonyl]-2-nonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;pyrrolidine?

3-methyl-4-[2-[(2-nonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethyl]benzoic acid;8-[2-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]ethylsulfonyl]-2-nonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;pyrrolidine has a molecular weight of 1135.59 g/mol, XLogP of 9.05, 26 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-4-[2-[(2-nonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethyl]benzoic acid;8-[2-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]ethylsulfonyl]-2-nonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;pyrrolidine is sourced from PubChem (CID 160801577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).