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

C25H39N3O3 — CID 110070569

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

2-acetyl-N-(oxan-4-yl)-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (PubChem CID 110070569) has the molecular formula C25H39N3O3 and a molecular weight of 429.61 g/mol. Its IUPAC name is 2-acetyl-N-(oxan-4-yl)-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-(oxan-4-yl)-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• PubChem CID: 110070569
• Molecular Formula: C25H39N3O3
• Molecular Weight: 429.61 g/mol
• Exact Mass: 429.30
• IUPAC Name: 2-acetyl-N-(oxan-4-yl)-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)NC3CCOCC3)ccc21
• InChI: InChI=1S/C25H39N3O3/c1-19(2)27-13-7-5-4-6-8-14-28(20(3)29)24-10-9-21(17-22(24)18-27)25(30)26-23-11-15-31-16-12-23/h9-10,17,19,23H,4-8,11-16,18H2,1-3H3,(H,26,30)
• InChIKey: VQJBBBQPYGIZJU-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.61
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-(oxan-4-yl)-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-(oxan-4-yl)-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (CID 110070569) is 2-acetyl-N-(oxan-4-yl)-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-(oxan-4-yl)-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-(oxan-4-yl)-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)NC3CCOCC3)ccc21.

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

The InChIKey is VQJBBBQPYGIZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O3/c1-19(2)27-13-7-5-4-6-8-14-28(20(3)29)24-10-9-21(17-22(24)18-27)25(30)26-23-11-15-31-16-12-23/h9-10,17,19,23H,4-8,11-16,18H2,1-3H3,(H,26,30).

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

2-acetyl-N-(oxan-4-yl)-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide has a molecular weight of 429.61 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyl-N-(oxan-4-yl)-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is sourced from PubChem (CID 110070569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).