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

C26H41N3O3 — CID 110070522

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

2-acetyl-N-(2-methylpropyl)-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (PubChem CID 110070522) has the molecular formula C26H41N3O3 and a molecular weight of 443.63 g/mol. Its IUPAC name is 2-acetyl-N-(2-methylpropyl)-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

Molecular Properties

• Compound Name: 2-acetyl-N-(2-methylpropyl)-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• PubChem CID: 110070522
• Molecular Formula: C26H41N3O3
• Molecular Weight: 443.63 g/mol
• Exact Mass: 443.31
• IUPAC Name: 2-acetyl-N-(2-methylpropyl)-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• SMILES: CC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(C(=O)NCC(C)C)ccc21
• InChI: InChI=1S/C26H41N3O3/c1-20(2)18-27-26(31)22-9-10-25-23(17-22)19-28(24-11-15-32-16-12-24)13-7-5-4-6-8-14-29(25)21(3)30/h9-10,17,20,24H,4-8,11-16,18-19H2,1-3H3,(H,27,31)
• InChIKey: HPUPHSOZPUBAMA-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.63
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-acetyl-N-(2-methylpropyl)-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (CID 110070522) is 2-acetyl-N-(2-methylpropyl)-10-(oxan-4-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-methylpropyl)-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The canonical SMILES for 2-acetyl-N-(2-methylpropyl)-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is CC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(C(=O)NCC(C)C)ccc21.

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

The InChIKey is HPUPHSOZPUBAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N3O3/c1-20(2)18-27-26(31)22-9-10-25-23(17-22)19-28(24-11-15-32-16-12-24)13-7-5-4-6-8-14-29(25)21(3)30/h9-10,17,20,24H,4-8,11-16,18-19H2,1-3H3,(H,27,31).

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

2-acetyl-N-(2-methylpropyl)-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide has a molecular weight of 443.63 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyl-N-(2-methylpropyl)-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is sourced from PubChem (CID 110070522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).