9-(4-benzyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl)-4-propyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

C36H36N6O4 — CID 162877079

About 9-(4-benzyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl)-4-propyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

9-(4-benzyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl)-4-propyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione (PubChem CID 162877079) has the molecular formula C36H36N6O4 and a molecular weight of 616.72 g/mol. Its IUPAC name is 9-(4-benzyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl)-4-propyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione.

Molecular Properties

• Compound Name: 9-(4-benzyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl)-4-propyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
• PubChem CID: 162877079
• Molecular Formula: C36H36N6O4
• Molecular Weight: 616.72 g/mol
• Exact Mass: 616.28
• IUPAC Name: 9-(4-benzyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl)-4-propyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
• SMILES: CCCC1NC(=O)C2CC3(C45CC6C(=O)NC(Cc7ccccc7)C(=O)N6C4Nc4ccccc45)c4ccccc4NC3N2C1=O
• InChI: InChI=1S/C36H36N6O4/c1-2-10-25-31(45)41-27(29(43)37-25)18-35(21-13-6-8-15-23(21)39-33(35)41)36-19-28-30(44)38-26(17-20-11-4-3-5-12-20)32(46)42(28)34(36)40-24-16-9-7-14-22(24)36/h3-9,11-16,25-28,33-34,39-40H,2,10,17-19H2,1H3,(H,37,43)(H,38,44)
• InChIKey: JYFFJUQRLRTVMH-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 122.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.72
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-(4-benzyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl)-4-propyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?

The IUPAC name of 9-(4-benzyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl)-4-propyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione (CID 162877079) is 9-(4-benzyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl)-4-propyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione.

What is the SMILES notation for 9-(4-benzyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl)-4-propyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?

The canonical SMILES for 9-(4-benzyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl)-4-propyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione is CCCC1NC(=O)C2CC3(C45CC6C(=O)NC(Cc7ccccc7)C(=O)N6C4Nc4ccccc45)c4ccccc4NC3N2C1=O.

What is the InChIKey of 9-(4-benzyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl)-4-propyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?

The InChIKey is JYFFJUQRLRTVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N6O4/c1-2-10-25-31(45)41-27(29(43)37-25)18-35(21-13-6-8-15-23(21)39-33(35)41)36-19-28-30(44)38-26(17-20-11-4-3-5-12-20)32(46)42(28)34(36)40-24-16-9-7-14-22(24)36/h3-9,11-16,25-28,33-34,39-40H,2,10,17-19H2,1H3,(H,37,43)(H,38,44).

What are the key properties of 9-(4-benzyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl)-4-propyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?

9-(4-benzyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl)-4-propyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione has a molecular weight of 616.72 g/mol, XLogP of 2.61, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-benzyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl)-4-propyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione is sourced from PubChem (CID 162877079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).