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

C32H40N4O4 — CID 110067004

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

2-acetyl-N-[(3,4-dimethoxyphenyl)methyl]-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (PubChem CID 110067004) has the molecular formula C32H40N4O4 and a molecular weight of 544.70 g/mol. Its IUPAC name is 2-acetyl-N-[(3,4-dimethoxyphenyl)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-[(3,4-dimethoxyphenyl)methyl]-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• PubChem CID: 110067004
• Molecular Formula: C32H40N4O4
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.30
• IUPAC Name: 2-acetyl-N-[(3,4-dimethoxyphenyl)methyl]-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• SMILES: COc1ccc(CNC(=O)c2ccc3c(c2)CN(Cc2cccnc2)CCCCCCCN3C(C)=O)cc1OC
• InChI: InChI=1S/C32H40N4O4/c1-24(37)36-17-8-6-4-5-7-16-35(22-26-10-9-15-33-20-26)23-28-19-27(12-13-29(28)36)32(38)34-21-25-11-14-30(39-2)31(18-25)40-3/h9-15,18-20H,4-8,16-17,21-23H2,1-3H3,(H,34,38)
• InChIKey: HXFIOQXRTUJIKS-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 84.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.70
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-[(3,4-dimethoxyphenyl)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-[(3,4-dimethoxyphenyl)methyl]-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (CID 110067004) is 2-acetyl-N-[(3,4-dimethoxyphenyl)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-[(3,4-dimethoxyphenyl)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-[(3,4-dimethoxyphenyl)methyl]-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is COc1ccc(CNC(=O)c2ccc3c(c2)CN(Cc2cccnc2)CCCCCCCN3C(C)=O)cc1OC.

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

The InChIKey is HXFIOQXRTUJIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O4/c1-24(37)36-17-8-6-4-5-7-16-35(22-26-10-9-15-33-20-26)23-28-19-27(12-13-29(28)36)32(38)34-21-25-11-14-30(39-2)31(18-25)40-3/h9-15,18-20H,4-8,16-17,21-23H2,1-3H3,(H,34,38).

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

2-acetyl-N-[(3,4-dimethoxyphenyl)methyl]-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide has a molecular weight of 544.70 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyl-N-[(3,4-dimethoxyphenyl)methyl]-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is sourced from PubChem (CID 110067004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).