2-acetyl-N-[(2-methoxyphenyl)methyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

C29H41N3O3 — CID 110067408

About 2-acetyl-N-[(2-methoxyphenyl)methyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

2-acetyl-N-[(2-methoxyphenyl)methyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (PubChem CID 110067408) has the molecular formula C29H41N3O3 and a molecular weight of 479.67 g/mol. Its IUPAC name is 2-acetyl-N-[(2-methoxyphenyl)methyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

Molecular Properties

• Compound Name: 2-acetyl-N-[(2-methoxyphenyl)methyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• PubChem CID: 110067408
• Molecular Formula: C29H41N3O3
• Molecular Weight: 479.67 g/mol
• Exact Mass: 479.31
• IUPAC Name: 2-acetyl-N-[(2-methoxyphenyl)methyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• SMILES: COc1ccccc1CNC(=O)c1ccc2c(c1)CN(CC(C)C)CCCCCCCN2C(C)=O
• InChI: InChI=1S/C29H41N3O3/c1-22(2)20-31-16-10-6-5-7-11-17-32(23(3)33)27-15-14-24(18-26(27)21-31)29(34)30-19-25-12-8-9-13-28(25)35-4/h8-9,12-15,18,22H,5-7,10-11,16-17,19-21H2,1-4H3,(H,30,34)
• InChIKey: RGYVODVXZVFIKI-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.67
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-acetyl-N-[(2-methoxyphenyl)methyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (CID 110067408) is 2-acetyl-N-[(2-methoxyphenyl)methyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

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

The canonical SMILES for 2-acetyl-N-[(2-methoxyphenyl)methyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is COc1ccccc1CNC(=O)c1ccc2c(c1)CN(CC(C)C)CCCCCCCN2C(C)=O.

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

The InChIKey is RGYVODVXZVFIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O3/c1-22(2)20-31-16-10-6-5-7-11-17-32(23(3)33)27-15-14-24(18-26(27)21-31)29(34)30-19-25-12-8-9-13-28(25)35-4/h8-9,12-15,18,22H,5-7,10-11,16-17,19-21H2,1-4H3,(H,30,34).

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

2-acetyl-N-[(2-methoxyphenyl)methyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide has a molecular weight of 479.67 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyl-N-[(2-methoxyphenyl)methyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is sourced from PubChem (CID 110067408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).