N-[2-(2-chlorophenyl)ethyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

C29H33ClN4O2 — CID 155995332

About N-[2-(2-chlorophenyl)ethyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

N-[2-(2-chlorophenyl)ethyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (PubChem CID 155995332) has the molecular formula C29H33ClN4O2 and a molecular weight of 505.06 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)ethyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

Molecular Properties

• Compound Name: N-[2-(2-chlorophenyl)ethyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• PubChem CID: 155995332
• Molecular Formula: C29H33ClN4O2
• Molecular Weight: 505.06 g/mol
• Exact Mass: 504.23
• IUPAC Name: N-[2-(2-chlorophenyl)ethyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• SMILES: O=C(NCCc1ccccc1Cl)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1cccnc1
• InChI: InChI=1S/C29H33ClN4O2/c30-26-11-5-4-9-22(26)14-17-33-28(35)23-12-13-27-25(19-23)21-31-15-6-2-1-3-7-18-34(27)29(36)24-10-8-16-32-20-24/h4-5,8-13,16,19-20,31H,1-3,6-7,14-15,17-18,21H2,(H,33,35)
• InChIKey: ZHMVZZTYLVHEJQ-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.06
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenyl)ethyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The IUPAC name of N-[2-(2-chlorophenyl)ethyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (CID 155995332) is N-[2-(2-chlorophenyl)ethyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

What is the SMILES notation for N-[2-(2-chlorophenyl)ethyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The canonical SMILES for N-[2-(2-chlorophenyl)ethyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is O=C(NCCc1ccccc1Cl)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1cccnc1.

What is the InChIKey of N-[2-(2-chlorophenyl)ethyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The InChIKey is ZHMVZZTYLVHEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4O2/c30-26-11-5-4-9-22(26)14-17-33-28(35)23-12-13-27-25(19-23)21-31-15-6-2-1-3-7-18-34(27)29(36)24-10-8-16-32-20-24/h4-5,8-13,16,19-20,31H,1-3,6-7,14-15,17-18,21H2,(H,33,35).

What are the key properties of N-[2-(2-chlorophenyl)ethyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

N-[2-(2-chlorophenyl)ethyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide has a molecular weight of 505.06 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-chlorophenyl)ethyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is sourced from PubChem (CID 155995332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).