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

C29H33ClN4O2 — CID 110075812

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

2-acetyl-N-(3-chlorophenyl)-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (PubChem CID 110075812) has the molecular formula C29H33ClN4O2 and a molecular weight of 505.06 g/mol. Its IUPAC name is 2-acetyl-N-(3-chlorophenyl)-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-chlorophenyl)-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• PubChem CID: 110075812
• Molecular Formula: C29H33ClN4O2
• Molecular Weight: 505.06 g/mol
• Exact Mass: 504.23
• IUPAC Name: 2-acetyl-N-(3-chlorophenyl)-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)Nc3cccc(Cl)c3)ccc21
• InChI: InChI=1S/C29H33ClN4O2/c1-22(35)34-16-6-4-2-3-5-15-33(20-23-9-8-14-31-19-23)21-25-17-24(12-13-28(25)34)29(36)32-27-11-7-10-26(30)18-27/h7-14,17-19H,2-6,15-16,20-21H2,1H3,(H,32,36)
• InChIKey: GGYRHMMDPCSPGI-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.06
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-(3-chlorophenyl)-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-chlorophenyl)-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (CID 110075812) is 2-acetyl-N-(3-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-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)Nc3cccc(Cl)c3)ccc21.

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

The InChIKey is GGYRHMMDPCSPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4O2/c1-22(35)34-16-6-4-2-3-5-15-33(20-23-9-8-14-31-19-23)21-25-17-24(12-13-28(25)34)29(36)32-27-11-7-10-26(30)18-27/h7-14,17-19H,2-6,15-16,20-21H2,1H3,(H,32,36).

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

2-acetyl-N-(3-chlorophenyl)-10-(pyridin-3-ylmethyl)-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 6.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyl-N-(3-chlorophenyl)-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is sourced from PubChem (CID 110075812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).