2-acetyl-N-(3-amino-3-oxopropyl)-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

C25H40N4O3 — CID 110067494

About 2-acetyl-N-(3-amino-3-oxopropyl)-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

2-acetyl-N-(3-amino-3-oxopropyl)-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (PubChem CID 110067494) has the molecular formula C25H40N4O3 and a molecular weight of 444.62 g/mol. Its IUPAC name is 2-acetyl-N-(3-amino-3-oxopropyl)-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

Molecular Properties

• Compound Name: 2-acetyl-N-(3-amino-3-oxopropyl)-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• PubChem CID: 110067494
• Molecular Formula: C25H40N4O3
• Molecular Weight: 444.62 g/mol
• Exact Mass: 444.31
• IUPAC Name: 2-acetyl-N-(3-amino-3-oxopropyl)-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• SMILES: CC(=O)N1CCCCCCCN(CCC(C)C)Cc2cc(C(=O)NCCC(N)=O)ccc21
• InChI: InChI=1S/C25H40N4O3/c1-19(2)12-16-28-14-7-5-4-6-8-15-29(20(3)30)23-10-9-21(17-22(23)18-28)25(32)27-13-11-24(26)31/h9-10,17,19H,4-8,11-16,18H2,1-3H3,(H2,26,31)(H,27,32)
• InChIKey: HKKXWLFUAUXGQU-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 95.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.62
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-acetyl-N-(3-amino-3-oxopropyl)-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (CID 110067494) is 2-acetyl-N-(3-amino-3-oxopropyl)-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

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

The canonical SMILES for 2-acetyl-N-(3-amino-3-oxopropyl)-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is CC(=O)N1CCCCCCCN(CCC(C)C)Cc2cc(C(=O)NCCC(N)=O)ccc21.

What is the InChIKey of 2-acetyl-N-(3-amino-3-oxopropyl)-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The InChIKey is HKKXWLFUAUXGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O3/c1-19(2)12-16-28-14-7-5-4-6-8-15-29(20(3)30)23-10-9-21(17-22(23)18-28)25(32)27-13-11-24(26)31/h9-10,17,19H,4-8,11-16,18H2,1-3H3,(H2,26,31)(H,27,32).

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

2-acetyl-N-(3-amino-3-oxopropyl)-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide has a molecular weight of 444.62 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyl-N-(3-amino-3-oxopropyl)-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is sourced from PubChem (CID 110067494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).