2-acetyl-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

C28H42ClN5O2 — CID 110067462

About 2-acetyl-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

2-acetyl-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (PubChem CID 110067462) has the molecular formula C28H42ClN5O2 and a molecular weight of 516.13 g/mol. Its IUPAC name is 2-acetyl-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

Molecular Properties

• Compound Name: 2-acetyl-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• PubChem CID: 110067462
• Molecular Formula: C28H42ClN5O2
• Molecular Weight: 516.13 g/mol
• Exact Mass: 515.30
• IUPAC Name: 2-acetyl-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• SMILES: CC(=O)N1CCCCCCCN(CC(C)C)Cc2cc(C(=O)NCCn3nc(C)c(Cl)c3C)ccc21
• InChI: InChI=1S/C28H42ClN5O2/c1-20(2)18-32-14-9-7-6-8-10-15-33(23(5)35)26-12-11-24(17-25(26)19-32)28(36)30-13-16-34-22(4)27(29)21(3)31-34/h11-12,17,20H,6-10,13-16,18-19H2,1-5H3,(H,30,36)
• InChIKey: FNQYUMODEXETOI-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.13
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The IUPAC name of 2-acetyl-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (CID 110067462) is 2-acetyl-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-10-(2-methylpropyl)-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-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The canonical SMILES for 2-acetyl-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is CC(=O)N1CCCCCCCN(CC(C)C)Cc2cc(C(=O)NCCn3nc(C)c(Cl)c3C)ccc21.

What is the InChIKey of 2-acetyl-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The InChIKey is FNQYUMODEXETOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42ClN5O2/c1-20(2)18-32-14-9-7-6-8-10-15-33(23(5)35)26-12-11-24(17-25(26)19-32)28(36)30-13-16-34-22(4)27(29)21(3)31-34/h11-12,17,20H,6-10,13-16,18-19H2,1-5H3,(H,30,36).

What are the key properties of 2-acetyl-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

2-acetyl-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide has a molecular weight of 516.13 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyl-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is sourced from PubChem (CID 110067462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).