4-cyano-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide

C₃₂H₃₈N₆O₂ — CID 134277633

About 4-cyano-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide

4-cyano-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide (PubChem CID 134277633) has the molecular formula C₃₂H₃₈N₆O₂ and a molecular weight of 538.70 g/mol. Its IUPAC name is 4-cyano-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-cyano-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide
• PubChem CID: 134277633
• Molecular Formula: C₃₂H₃₈N₆O₂
• Molecular Weight: 538.70 g/mol
• Exact Mass: 538.31
• IUPAC Name: 4-cyano-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide
• SMILES: C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(C#N)cc4)nc4cc(CN[C@@H](C)C(C)(C)C)ccc43)C2)C1
• InChI: InChI=1S/C32H38N6O2/c1-6-28(39)37-14-13-32(20-37)16-25(17-32)38-27-12-9-23(19-34-21(2)31(3,4)5)15-26(27)35-30(38)36-29(40)24-10-7-22(18-33)8-11-24/h6-12,15,21,25,34H,1,13-14,16-17,19-20H2,2-5H3,(H,35,36,40)/t21-,25?,32?/m0/s1
• InChIKey: WFTDUNFLISNELR-MDLJXKODSA-N
• XLogP: 5.42
• TPSA: 103.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.70
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide?

The IUPAC name of 4-cyano-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide (CID 134277633) is 4-cyano-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide.

What is the SMILES notation for 4-cyano-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide?

The canonical SMILES for 4-cyano-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide is C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(C#N)cc4)nc4cc(CN[C@@H](C)C(C)(C)C)ccc43)C2)C1.

What is the InChIKey of 4-cyano-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide?

The InChIKey is WFTDUNFLISNELR-MDLJXKODSA-N. The full InChI is InChI=1S/C32H38N6O2/c1-6-28(39)37-14-13-32(20-37)16-25(17-32)38-27-12-9-23(19-34-21(2)31(3,4)5)15-26(27)35-30(38)36-29(40)24-10-7-22(18-33)8-11-24/h6-12,15,21,25,34H,1,13-14,16-17,19-20H2,2-5H3,(H,35,36,40)/t21-,25?,32?/m0/s1.

What are the key properties of 4-cyano-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide?

4-cyano-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide has a molecular weight of 538.70 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide is sourced from PubChem (CID 134277633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134277633 — identifiers, structure, computed properties (public domain)

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