N-(4-imidazol-1-ylbutyl)-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

C28H36N6O2 — CID 155995203

About N-(4-imidazol-1-ylbutyl)-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

N-(4-imidazol-1-ylbutyl)-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (PubChem CID 155995203) has the molecular formula C28H36N6O2 and a molecular weight of 488.64 g/mol. Its IUPAC name is N-(4-imidazol-1-ylbutyl)-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

Molecular Properties

• Compound Name: N-(4-imidazol-1-ylbutyl)-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• PubChem CID: 155995203
• Molecular Formula: C28H36N6O2
• Molecular Weight: 488.64 g/mol
• Exact Mass: 488.29
• IUPAC Name: N-(4-imidazol-1-ylbutyl)-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• SMILES: O=C(NCCCCn1ccnc1)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1ccncc1
• InChI: InChI=1S/C28H36N6O2/c35-27(32-13-5-7-17-33-19-16-31-22-33)24-8-9-26-25(20-24)21-30-12-4-2-1-3-6-18-34(26)28(36)23-10-14-29-15-11-23/h8-11,14-16,19-20,22,30H,1-7,12-13,17-18,21H2,(H,32,35)
• InChIKey: DODNVFNHJKDZDB-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.64
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
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 N-(4-imidazol-1-ylbutyl)-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The IUPAC name of N-(4-imidazol-1-ylbutyl)-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (CID 155995203) is N-(4-imidazol-1-ylbutyl)-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

What is the SMILES notation for N-(4-imidazol-1-ylbutyl)-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The canonical SMILES for N-(4-imidazol-1-ylbutyl)-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is O=C(NCCCCn1ccnc1)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1ccncc1.

What is the InChIKey of N-(4-imidazol-1-ylbutyl)-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The InChIKey is DODNVFNHJKDZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O2/c35-27(32-13-5-7-17-33-19-16-31-22-33)24-8-9-26-25(20-24)21-30-12-4-2-1-3-6-18-34(26)28(36)23-10-14-29-15-11-23/h8-11,14-16,19-20,22,30H,1-7,12-13,17-18,21H2,(H,32,35).

What are the key properties of N-(4-imidazol-1-ylbutyl)-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

N-(4-imidazol-1-ylbutyl)-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide has a molecular weight of 488.64 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-imidazol-1-ylbutyl)-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is sourced from PubChem (CID 155995203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).