2-acetyl-N-[[3-(2-methylpropyl)-1,2-oxazol-4-yl]methyl]-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

C31H41N5O3 — CID 110066999

About 2-acetyl-N-[[3-(2-methylpropyl)-1,2-oxazol-4-yl]methyl]-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

2-acetyl-N-[[3-(2-methylpropyl)-1,2-oxazol-4-yl]methyl]-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (PubChem CID 110066999) has the molecular formula C31H41N5O3 and a molecular weight of 531.70 g/mol. Its IUPAC name is 2-acetyl-N-[[3-(2-methylpropyl)-1,2-oxazol-4-yl]methyl]-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

Molecular Properties

• Compound Name: 2-acetyl-N-[[3-(2-methylpropyl)-1,2-oxazol-4-yl]methyl]-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• PubChem CID: 110066999
• Molecular Formula: C31H41N5O3
• Molecular Weight: 531.70 g/mol
• Exact Mass: 531.32
• IUPAC Name: 2-acetyl-N-[[3-(2-methylpropyl)-1,2-oxazol-4-yl]methyl]-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• SMILES: CC(=O)N1CCCCCCCN(Cc2cccnc2)Cc2cc(C(=O)NCc3conc3CC(C)C)ccc21
• InChI: InChI=1S/C31H41N5O3/c1-23(2)16-29-28(22-39-34-29)19-33-31(38)26-11-12-30-27(17-26)21-35(20-25-10-9-13-32-18-25)14-7-5-4-6-8-15-36(30)24(3)37/h9-13,17-18,22-23H,4-8,14-16,19-21H2,1-3H3,(H,33,38)
• InChIKey: ORFUDILYLQVTGD-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 91.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.70
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-[[3-(2-methylpropyl)-1,2-oxazol-4-yl]methyl]-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The IUPAC name of 2-acetyl-N-[[3-(2-methylpropyl)-1,2-oxazol-4-yl]methyl]-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (CID 110066999) is 2-acetyl-N-[[3-(2-methylpropyl)-1,2-oxazol-4-yl]methyl]-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

What is the SMILES notation for 2-acetyl-N-[[3-(2-methylpropyl)-1,2-oxazol-4-yl]methyl]-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The canonical SMILES for 2-acetyl-N-[[3-(2-methylpropyl)-1,2-oxazol-4-yl]methyl]-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is CC(=O)N1CCCCCCCN(Cc2cccnc2)Cc2cc(C(=O)NCc3conc3CC(C)C)ccc21.

What is the InChIKey of 2-acetyl-N-[[3-(2-methylpropyl)-1,2-oxazol-4-yl]methyl]-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The InChIKey is ORFUDILYLQVTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O3/c1-23(2)16-29-28(22-39-34-29)19-33-31(38)26-11-12-30-27(17-26)21-35(20-25-10-9-13-32-18-25)14-7-5-4-6-8-15-36(30)24(3)37/h9-13,17-18,22-23H,4-8,14-16,19-21H2,1-3H3,(H,33,38).

What are the key properties of 2-acetyl-N-[[3-(2-methylpropyl)-1,2-oxazol-4-yl]methyl]-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

2-acetyl-N-[[3-(2-methylpropyl)-1,2-oxazol-4-yl]methyl]-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide has a molecular weight of 531.70 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyl-N-[[3-(2-methylpropyl)-1,2-oxazol-4-yl]methyl]-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is sourced from PubChem (CID 110066999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).