2-acetyl-10-(oxan-4-yl)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

C33H44N4O4 — CID 133074171

About 2-acetyl-10-(oxan-4-yl)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

2-acetyl-10-(oxan-4-yl)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (PubChem CID 133074171) has the molecular formula C33H44N4O4 and a molecular weight of 560.74 g/mol. Its IUPAC name is 2-acetyl-10-(oxan-4-yl)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

Molecular Properties

• Compound Name: 2-acetyl-10-(oxan-4-yl)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• PubChem CID: 133074171
• Molecular Formula: C33H44N4O4
• Molecular Weight: 560.74 g/mol
• Exact Mass: 560.34
• IUPAC Name: 2-acetyl-10-(oxan-4-yl)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• SMILES: CC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(C(=O)NCc3cccc(N4CCCC4=O)c3)ccc21
• InChI: InChI=1S/C33H44N4O4/c1-25(38)36-17-6-4-2-3-5-16-35(29-14-19-41-20-15-29)24-28-22-27(12-13-31(28)36)33(40)34-23-26-9-7-10-30(21-26)37-18-8-11-32(37)39/h7,9-10,12-13,21-22,29H,2-6,8,11,14-20,23-24H2,1H3,(H,34,40)
• InChIKey: QXTIBHGPNCRWTA-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.74
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-acetyl-10-(oxan-4-yl)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (CID 133074171) is 2-acetyl-10-(oxan-4-yl)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

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

The canonical SMILES for 2-acetyl-10-(oxan-4-yl)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is CC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(C(=O)NCc3cccc(N4CCCC4=O)c3)ccc21.

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

The InChIKey is QXTIBHGPNCRWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N4O4/c1-25(38)36-17-6-4-2-3-5-16-35(29-14-19-41-20-15-29)24-28-22-27(12-13-31(28)36)33(40)34-23-26-9-7-10-30(21-26)37-18-8-11-32(37)39/h7,9-10,12-13,21-22,29H,2-6,8,11,14-20,23-24H2,1H3,(H,34,40).

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

2-acetyl-10-(oxan-4-yl)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide has a molecular weight of 560.74 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyl-10-(oxan-4-yl)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is sourced from PubChem (CID 133074171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).