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

C26H39N3O3 — CID 133073921

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

2-acetyl-N-(cyclopropylmethyl)-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (PubChem CID 133073921) has the molecular formula C26H39N3O3 and a molecular weight of 441.62 g/mol. Its IUPAC name is 2-acetyl-N-(cyclopropylmethyl)-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-(cyclopropylmethyl)-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• PubChem CID: 133073921
• Molecular Formula: C26H39N3O3
• Molecular Weight: 441.62 g/mol
• Exact Mass: 441.30
• IUPAC Name: 2-acetyl-N-(cyclopropylmethyl)-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)NCC3CC3)ccc21
• InChI: InChI=1S/C26H39N3O3/c1-20(30)29-14-6-4-2-3-5-13-28(24-11-15-32-16-12-24)19-23-17-22(9-10-25(23)29)26(31)27-18-21-7-8-21/h9-10,17,21,24H,2-8,11-16,18-19H2,1H3,(H,27,31)
• InChIKey: WXZOUJPMILUKTJ-UHFFFAOYSA-N
• XLogP: 4.12
• 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	441.62
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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (CID 133073921) is 2-acetyl-N-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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)NCC3CC3)ccc21.

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

The InChIKey is WXZOUJPMILUKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O3/c1-20(30)29-14-6-4-2-3-5-13-28(24-11-15-32-16-12-24)19-23-17-22(9-10-25(23)29)26(31)27-18-21-7-8-21/h9-10,17,21,24H,2-8,11-16,18-19H2,1H3,(H,27,31).

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

2-acetyl-N-(cyclopropylmethyl)-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide has a molecular weight of 441.62 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyl-N-(cyclopropylmethyl)-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is sourced from PubChem (CID 133073921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).