2-acetyl-10-(3-methylbutyl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

C31H49N5O2 — CID 133074202

About 2-acetyl-10-(3-methylbutyl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

2-acetyl-10-(3-methylbutyl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (PubChem CID 133074202) has the molecular formula C31H49N5O2 and a molecular weight of 523.77 g/mol. Its IUPAC name is 2-acetyl-10-(3-methylbutyl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

Molecular Properties

• Compound Name: 2-acetyl-10-(3-methylbutyl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• PubChem CID: 133074202
• Molecular Formula: C31H49N5O2
• Molecular Weight: 523.77 g/mol
• Exact Mass: 523.39
• IUPAC Name: 2-acetyl-10-(3-methylbutyl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• SMILES: CC(=O)N1CCCCCCCN(CCC(C)C)Cc2cc(C(=O)NCCCn3ccnc3C(C)C)ccc21
• InChI: InChI=1S/C31H49N5O2/c1-24(2)14-20-34-17-9-7-6-8-10-19-36(26(5)37)29-13-12-27(22-28(29)23-34)31(38)33-15-11-18-35-21-16-32-30(35)25(3)4/h12-13,16,21-22,24-25H,6-11,14-15,17-20,23H2,1-5H3,(H,33,38)
• InChIKey: RYNQSPUBJNQVMY-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.77
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-10-(3-methylbutyl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The IUPAC name of 2-acetyl-10-(3-methylbutyl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (CID 133074202) is 2-acetyl-10-(3-methylbutyl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

What is the SMILES notation for 2-acetyl-10-(3-methylbutyl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The canonical SMILES for 2-acetyl-10-(3-methylbutyl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is CC(=O)N1CCCCCCCN(CCC(C)C)Cc2cc(C(=O)NCCCn3ccnc3C(C)C)ccc21.

What is the InChIKey of 2-acetyl-10-(3-methylbutyl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The InChIKey is RYNQSPUBJNQVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49N5O2/c1-24(2)14-20-34-17-9-7-6-8-10-19-36(26(5)37)29-13-12-27(22-28(29)23-34)31(38)33-15-11-18-35-21-16-32-30(35)25(3)4/h12-13,16,21-22,24-25H,6-11,14-15,17-20,23H2,1-5H3,(H,33,38).

What are the key properties of 2-acetyl-10-(3-methylbutyl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

2-acetyl-10-(3-methylbutyl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide has a molecular weight of 523.77 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyl-10-(3-methylbutyl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is sourced from PubChem (CID 133074202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).