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

C24H39N3O2 — CID 155995499

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

N-(3-methylbutyl)-2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (PubChem CID 155995499) has the molecular formula C24H39N3O2 and a molecular weight of 401.60 g/mol. Its IUPAC name is N-(3-methylbutyl)-2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

Molecular Properties

• Compound Name: N-(3-methylbutyl)-2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• PubChem CID: 155995499
• Molecular Formula: C24H39N3O2
• Molecular Weight: 401.60 g/mol
• Exact Mass: 401.30
• IUPAC Name: N-(3-methylbutyl)-2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• SMILES: CC(C)CCNC(=O)c1ccc2c(c1)CNCCCCCCCN2C(=O)C(C)C
• InChI: InChI=1S/C24H39N3O2/c1-18(2)12-14-26-23(28)20-10-11-22-21(16-20)17-25-13-8-6-5-7-9-15-27(22)24(29)19(3)4/h10-11,16,18-19,25H,5-9,12-15,17H2,1-4H3,(H,26,28)
• InChIKey: KXEWBTGZDZNQJK-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.60
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-(3-methylbutyl)-2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (CID 155995499) is N-(3-methylbutyl)-2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

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

The canonical SMILES for N-(3-methylbutyl)-2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is CC(C)CCNC(=O)c1ccc2c(c1)CNCCCCCCCN2C(=O)C(C)C.

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

The InChIKey is KXEWBTGZDZNQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O2/c1-18(2)12-14-26-23(28)20-10-11-22-21(16-20)17-25-13-8-6-5-7-9-15-27(22)24(29)19(3)4/h10-11,16,18-19,25H,5-9,12-15,17H2,1-4H3,(H,26,28).

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

N-(3-methylbutyl)-2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide has a molecular weight of 401.60 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methylbutyl)-2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is sourced from PubChem (CID 155995499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).