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

C28H38ClN3O2 — CID 110066812

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

2-acetyl-N-[2-(4-chlorophenyl)ethyl]-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (PubChem CID 110066812) has the molecular formula C28H38ClN3O2 and a molecular weight of 484.08 g/mol. Its IUPAC name is 2-acetyl-N-[2-(4-chlorophenyl)ethyl]-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

Molecular Properties

• Compound Name: 2-acetyl-N-[2-(4-chlorophenyl)ethyl]-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• PubChem CID: 110066812
• Molecular Formula: C28H38ClN3O2
• Molecular Weight: 484.08 g/mol
• Exact Mass: 483.27
• IUPAC Name: 2-acetyl-N-[2-(4-chlorophenyl)ethyl]-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• SMILES: CC(=O)N1CCCCCCCN(C(C)C)Cc2cc(C(=O)NCCc3ccc(Cl)cc3)ccc21
• InChI: InChI=1S/C28H38ClN3O2/c1-21(2)31-17-7-5-4-6-8-18-32(22(3)33)27-14-11-24(19-25(27)20-31)28(34)30-16-15-23-9-12-26(29)13-10-23/h9-14,19,21H,4-8,15-18,20H2,1-3H3,(H,30,34)
• InChIKey: WROJKRZMJKEJCN-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.08
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-acetyl-N-[2-(4-chlorophenyl)ethyl]-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (CID 110066812) is 2-acetyl-N-[2-(4-chlorophenyl)ethyl]-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

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

The canonical SMILES for 2-acetyl-N-[2-(4-chlorophenyl)ethyl]-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is CC(=O)N1CCCCCCCN(C(C)C)Cc2cc(C(=O)NCCc3ccc(Cl)cc3)ccc21.

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

The InChIKey is WROJKRZMJKEJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN3O2/c1-21(2)31-17-7-5-4-6-8-18-32(22(3)33)27-14-11-24(19-25(27)20-31)28(34)30-16-15-23-9-12-26(29)13-10-23/h9-14,19,21H,4-8,15-18,20H2,1-3H3,(H,30,34).

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

2-acetyl-N-[2-(4-chlorophenyl)ethyl]-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide has a molecular weight of 484.08 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyl-N-[2-(4-chlorophenyl)ethyl]-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is sourced from PubChem (CID 110066812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).