N-benzyl-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-2-carboxamide;ethyl 9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-2-carboxylate

C31H29N7O5 — CID 160790276

About N-benzyl-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-2-carboxamide;ethyl 9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-2-carboxylate

N-benzyl-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-2-carboxamide;ethyl 9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-2-carboxylate (PubChem CID 160790276) has the molecular formula C31H29N7O5 and a molecular weight of 579.62 g/mol. Its IUPAC name is N-benzyl-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-2-carboxamide;ethyl 9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-2-carboxylate.

Molecular Properties

• Compound Name: N-benzyl-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-2-carboxamide;ethyl 9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-2-carboxylate
• PubChem CID: 160790276
• Molecular Formula: C31H29N7O5
• Molecular Weight: 579.62 g/mol
• Exact Mass: 579.22
• IUPAC Name: N-benzyl-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-2-carboxamide;ethyl 9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-2-carboxylate
• SMILES: CCOC(=O)c1nc2cccc3c2n1CCNC3=O.O=C1NCCn2c(C(=O)NCc3ccccc3)nc3cccc1c32
• InChI: InChI=1S/C18H16N4O2.C13H13N3O3/c23-17-13-7-4-8-14-15(13)22(10-9-19-17)16(21-14)18(24)20-11-12-5-2-1-3-6-12;1-2-19-13(18)11-15-9-5-3-4-8-10(9)16(11)7-6-14-12(8)17/h1-8H,9-11H2,(H,19,23)(H,20,24);3-5H,2,6-7H2,1H3,(H,14,17)
• InChIKey: SBSXZKYPZPGENC-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 149.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.62
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-benzyl-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-2-carboxamide;ethyl 9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-2-carboxylate?

The IUPAC name of N-benzyl-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-2-carboxamide;ethyl 9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-2-carboxylate (CID 160790276) is N-benzyl-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-2-carboxamide;ethyl 9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-2-carboxylate.

What is the SMILES notation for N-benzyl-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-2-carboxamide;ethyl 9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-2-carboxylate?

The canonical SMILES for N-benzyl-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-2-carboxamide;ethyl 9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-2-carboxylate is CCOC(=O)c1nc2cccc3c2n1CCNC3=O.O=C1NCCn2c(C(=O)NCc3ccccc3)nc3cccc1c32.

What is the InChIKey of N-benzyl-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-2-carboxamide;ethyl 9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-2-carboxylate?

The InChIKey is SBSXZKYPZPGENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2.C13H13N3O3/c23-17-13-7-4-8-14-15(13)22(10-9-19-17)16(21-14)18(24)20-11-12-5-2-1-3-6-12;1-2-19-13(18)11-15-9-5-3-4-8-10(9)16(11)7-6-14-12(8)17/h1-8H,9-11H2,(H,19,23)(H,20,24);3-5H,2,6-7H2,1H3,(H,14,17).

What are the key properties of N-benzyl-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-2-carboxamide;ethyl 9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-2-carboxylate?

N-benzyl-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-2-carboxamide;ethyl 9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-2-carboxylate has a molecular weight of 579.62 g/mol, XLogP of 2.67, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-2-carboxamide;ethyl 9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-2-carboxylate is sourced from PubChem (CID 160790276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).