2-acetyl-N-[3-(2-methylimidazol-1-yl)propyl]-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

C30H40N6O2 — CID 110067046

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

2-acetyl-N-[3-(2-methylimidazol-1-yl)propyl]-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (PubChem CID 110067046) has the molecular formula C30H40N6O2 and a molecular weight of 516.69 g/mol. Its IUPAC name is 2-acetyl-N-[3-(2-methylimidazol-1-yl)propyl]-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

Molecular Properties

• Compound Name: 2-acetyl-N-[3-(2-methylimidazol-1-yl)propyl]-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• PubChem CID: 110067046
• Molecular Formula: C30H40N6O2
• Molecular Weight: 516.69 g/mol
• Exact Mass: 516.32
• IUPAC Name: 2-acetyl-N-[3-(2-methylimidazol-1-yl)propyl]-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• SMILES: CC(=O)N1CCCCCCCN(Cc2cccnc2)Cc2cc(C(=O)NCCCn3ccnc3C)ccc21
• InChI: InChI=1S/C30H40N6O2/c1-24-32-15-19-35(24)17-9-14-33-30(38)27-11-12-29-28(20-27)23-34(22-26-10-8-13-31-21-26)16-6-4-3-5-7-18-36(29)25(2)37/h8,10-13,15,19-21H,3-7,9,14,16-18,22-23H2,1-2H3,(H,33,38)
• InChIKey: NCXWIBMXGNFVDN-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.69
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
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 2-acetyl-N-[3-(2-methylimidazol-1-yl)propyl]-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The IUPAC name of 2-acetyl-N-[3-(2-methylimidazol-1-yl)propyl]-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (CID 110067046) is 2-acetyl-N-[3-(2-methylimidazol-1-yl)propyl]-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

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

The canonical SMILES for 2-acetyl-N-[3-(2-methylimidazol-1-yl)propyl]-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is CC(=O)N1CCCCCCCN(Cc2cccnc2)Cc2cc(C(=O)NCCCn3ccnc3C)ccc21.

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

The InChIKey is NCXWIBMXGNFVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O2/c1-24-32-15-19-35(24)17-9-14-33-30(38)27-11-12-29-28(20-27)23-34(22-26-10-8-13-31-21-26)16-6-4-3-5-7-18-36(29)25(2)37/h8,10-13,15,19-21H,3-7,9,14,16-18,22-23H2,1-2H3,(H,33,38).

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

2-acetyl-N-[3-(2-methylimidazol-1-yl)propyl]-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide has a molecular weight of 516.69 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyl-N-[3-(2-methylimidazol-1-yl)propyl]-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is sourced from PubChem (CID 110067046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).