4-[(1R)-1-[8-tert-butyl-2-(2,6-dimethyl-4-pyridinyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide

C36H49N7O2 — CID 58352933

About 4-[(1R)-1-[8-tert-butyl-2-(2,6-dimethyl-4-pyridinyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide

4-[(1R)-1-[8-tert-butyl-2-(2,6-dimethyl-4-pyridinyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide (PubChem CID 58352933) has the molecular formula C36H49N7O2 and a molecular weight of 611.84 g/mol. Its IUPAC name is 4-[(1R)-1-[8-tert-butyl-2-(2,6-dimethyl-4-pyridinyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[(1R)-1-[8-tert-butyl-2-(2,6-dimethyl-4-pyridinyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide
• PubChem CID: 58352933
• Molecular Formula: C36H49N7O2
• Molecular Weight: 611.84 g/mol
• Exact Mass: 611.39
• IUPAC Name: 4-[(1R)-1-[8-tert-butyl-2-(2,6-dimethyl-4-pyridinyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide
• SMILES: Cc1cc(C2=NC3(CCC(C(C)(C)C)CC3)N([C@H](CCC(C)(C)C)c3ccc(C(=O)NCC4=NCN=N4)cc3)C2=O)cc(C)n1
• InChI: InChI=1S/C36H49N7O2/c1-23-19-27(20-24(2)40-23)31-33(45)43(36(41-31)17-13-28(14-18-36)35(6,7)8)29(15-16-34(3,4)5)25-9-11-26(12-10-25)32(44)37-21-30-38-22-39-42-30/h9-12,19-20,28-29H,13-18,21-22H2,1-8H3,(H,37,44)/t28?,29-,36?/m1/s1
• InChIKey: PNRZWCIASBLZDT-ZGWDPMNWSA-N
• XLogP: 7.38
• TPSA: 111.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.84
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[8-tert-butyl-2-(2,6-dimethyl-4-pyridinyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide?

The IUPAC name of 4-[(1R)-1-[8-tert-butyl-2-(2,6-dimethyl-4-pyridinyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide (CID 58352933) is 4-[(1R)-1-[8-tert-butyl-2-(2,6-dimethyl-4-pyridinyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide.

What is the SMILES notation for 4-[(1R)-1-[8-tert-butyl-2-(2,6-dimethyl-4-pyridinyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide?

The canonical SMILES for 4-[(1R)-1-[8-tert-butyl-2-(2,6-dimethyl-4-pyridinyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide is Cc1cc(C2=NC3(CCC(C(C)(C)C)CC3)N([C@H](CCC(C)(C)C)c3ccc(C(=O)NCC4=NCN=N4)cc3)C2=O)cc(C)n1.

What is the InChIKey of 4-[(1R)-1-[8-tert-butyl-2-(2,6-dimethyl-4-pyridinyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide?

The InChIKey is PNRZWCIASBLZDT-ZGWDPMNWSA-N. The full InChI is InChI=1S/C36H49N7O2/c1-23-19-27(20-24(2)40-23)31-33(45)43(36(41-31)17-13-28(14-18-36)35(6,7)8)29(15-16-34(3,4)5)25-9-11-26(12-10-25)32(44)37-21-30-38-22-39-42-30/h9-12,19-20,28-29H,13-18,21-22H2,1-8H3,(H,37,44)/t28?,29-,36?/m1/s1.

What are the key properties of 4-[(1R)-1-[8-tert-butyl-2-(2,6-dimethyl-4-pyridinyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide?

4-[(1R)-1-[8-tert-butyl-2-(2,6-dimethyl-4-pyridinyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide has a molecular weight of 611.84 g/mol, XLogP of 7.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-[8-tert-butyl-2-(2,6-dimethyl-4-pyridinyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide is sourced from PubChem (CID 58352933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).