2-acetyl-N-[(4-chlorophenyl)methyl]-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

C29H40ClN3O2 — CID 133074142

About 2-acetyl-N-[(4-chlorophenyl)methyl]-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

2-acetyl-N-[(4-chlorophenyl)methyl]-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (PubChem CID 133074142) has the molecular formula C29H40ClN3O2 and a molecular weight of 498.11 g/mol. Its IUPAC name is 2-acetyl-N-[(4-chlorophenyl)methyl]-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

Molecular Properties

• Compound Name: 2-acetyl-N-[(4-chlorophenyl)methyl]-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• PubChem CID: 133074142
• Molecular Formula: C29H40ClN3O2
• Molecular Weight: 498.11 g/mol
• Exact Mass: 497.28
• IUPAC Name: 2-acetyl-N-[(4-chlorophenyl)methyl]-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• SMILES: CC(=O)N1CCCCCCCN(CCC(C)C)Cc2cc(C(=O)NCc3ccc(Cl)cc3)ccc21
• InChI: InChI=1S/C29H40ClN3O2/c1-22(2)15-18-32-16-7-5-4-6-8-17-33(23(3)34)28-14-11-25(19-26(28)21-32)29(35)31-20-24-9-12-27(30)13-10-24/h9-14,19,22H,4-8,15-18,20-21H2,1-3H3,(H,31,35)
• InChIKey: UIHHKIKQCOSTFG-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.11
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-[(4-chlorophenyl)methyl]-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The IUPAC name of 2-acetyl-N-[(4-chlorophenyl)methyl]-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (CID 133074142) is 2-acetyl-N-[(4-chlorophenyl)methyl]-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

What is the SMILES notation for 2-acetyl-N-[(4-chlorophenyl)methyl]-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The canonical SMILES for 2-acetyl-N-[(4-chlorophenyl)methyl]-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is CC(=O)N1CCCCCCCN(CCC(C)C)Cc2cc(C(=O)NCc3ccc(Cl)cc3)ccc21.

What is the InChIKey of 2-acetyl-N-[(4-chlorophenyl)methyl]-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The InChIKey is UIHHKIKQCOSTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40ClN3O2/c1-22(2)15-18-32-16-7-5-4-6-8-17-33(23(3)34)28-14-11-25(19-26(28)21-32)29(35)31-20-24-9-12-27(30)13-10-24/h9-14,19,22H,4-8,15-18,20-21H2,1-3H3,(H,31,35).

What are the key properties of 2-acetyl-N-[(4-chlorophenyl)methyl]-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

2-acetyl-N-[(4-chlorophenyl)methyl]-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide has a molecular weight of 498.11 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyl-N-[(4-chlorophenyl)methyl]-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is sourced from PubChem (CID 133074142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).