2-acetyl-10-(2-methylpropyl)-N-[(3-piperidin-1-ylphenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

C33H48N4O2 — CID 110067397

About 2-acetyl-10-(2-methylpropyl)-N-[(3-piperidin-1-ylphenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

2-acetyl-10-(2-methylpropyl)-N-[(3-piperidin-1-ylphenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (PubChem CID 110067397) has the molecular formula C33H48N4O2 and a molecular weight of 532.77 g/mol. Its IUPAC name is 2-acetyl-10-(2-methylpropyl)-N-[(3-piperidin-1-ylphenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

Molecular Properties

• Compound Name: 2-acetyl-10-(2-methylpropyl)-N-[(3-piperidin-1-ylphenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• PubChem CID: 110067397
• Molecular Formula: C33H48N4O2
• Molecular Weight: 532.77 g/mol
• Exact Mass: 532.38
• IUPAC Name: 2-acetyl-10-(2-methylpropyl)-N-[(3-piperidin-1-ylphenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• SMILES: CC(=O)N1CCCCCCCN(CC(C)C)Cc2cc(C(=O)NCc3cccc(N4CCCCC4)c3)ccc21
• InChI: InChI=1S/C33H48N4O2/c1-26(2)24-35-17-8-5-4-6-11-20-37(27(3)38)32-16-15-29(22-30(32)25-35)33(39)34-23-28-13-12-14-31(21-28)36-18-9-7-10-19-36/h12-16,21-22,26H,4-11,17-20,23-25H2,1-3H3,(H,34,39)
• InChIKey: KZLBOPBVIFCHDO-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 55.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.77
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-acetyl-10-(2-methylpropyl)-N-[(3-piperidin-1-ylphenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (CID 110067397) is 2-acetyl-10-(2-methylpropyl)-N-[(3-piperidin-1-ylphenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

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

The canonical SMILES for 2-acetyl-10-(2-methylpropyl)-N-[(3-piperidin-1-ylphenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is CC(=O)N1CCCCCCCN(CC(C)C)Cc2cc(C(=O)NCc3cccc(N4CCCCC4)c3)ccc21.

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

The InChIKey is KZLBOPBVIFCHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N4O2/c1-26(2)24-35-17-8-5-4-6-11-20-37(27(3)38)32-16-15-29(22-30(32)25-35)33(39)34-23-28-13-12-14-31(21-28)36-18-9-7-10-19-36/h12-16,21-22,26H,4-11,17-20,23-25H2,1-3H3,(H,34,39).

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

2-acetyl-10-(2-methylpropyl)-N-[(3-piperidin-1-ylphenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide has a molecular weight of 532.77 g/mol, XLogP of 6.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyl-10-(2-methylpropyl)-N-[(3-piperidin-1-ylphenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is sourced from PubChem (CID 110067397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).