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

C29H33ClN4O2 — CID 155995173

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

N-[2-(4-chlorophenyl)ethyl]-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (PubChem CID 155995173) has the molecular formula C29H33ClN4O2 and a molecular weight of 505.06 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-chlorophenyl)ethyl]-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• PubChem CID: 155995173
• Molecular Formula: C29H33ClN4O2
• Molecular Weight: 505.06 g/mol
• Exact Mass: 504.23
• IUPAC Name: N-[2-(4-chlorophenyl)ethyl]-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• SMILES: O=C(NCCc1ccc(Cl)cc1)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1ccncc1
• InChI: InChI=1S/C29H33ClN4O2/c30-26-9-6-22(7-10-26)12-18-33-28(35)24-8-11-27-25(20-24)21-32-15-4-2-1-3-5-19-34(27)29(36)23-13-16-31-17-14-23/h6-11,13-14,16-17,20,32H,1-5,12,15,18-19,21H2,(H,33,35)
• InChIKey: OAGLOVQYMRPYJV-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-(4-chlorophenyl)ethyl]-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (CID 155995173) is N-[2-(4-chlorophenyl)ethyl]-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-[2-(4-chlorophenyl)ethyl]-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is O=C(NCCc1ccc(Cl)cc1)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1ccncc1.

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

The InChIKey is OAGLOVQYMRPYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4O2/c30-26-9-6-22(7-10-26)12-18-33-28(35)24-8-11-27-25(20-24)21-32-15-4-2-1-3-5-19-34(27)29(36)23-13-16-31-17-14-23/h6-11,13-14,16-17,20,32H,1-5,12,15,18-19,21H2,(H,33,35).

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

N-[2-(4-chlorophenyl)ethyl]-2-(pyridine-4-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-(4-chlorophenyl)ethyl]-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is sourced from PubChem (CID 155995173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).