2-(10-methyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)-N-(6-methylheptan-2-yl)benzamide

C29H34N4O3 — CID 4964607

About 2-(10-methyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)-N-(6-methylheptan-2-yl)benzamide

2-(10-methyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)-N-(6-methylheptan-2-yl)benzamide (PubChem CID 4964607) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is 2-(10-methyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)-N-(6-methylheptan-2-yl)benzamide.

Molecular Properties

• Compound Name: 2-(10-methyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)-N-(6-methylheptan-2-yl)benzamide
• PubChem CID: 4964607
• Molecular Formula: C29H34N4O3
• Molecular Weight: 486.62 g/mol
• Exact Mass: 486.26
• IUPAC Name: 2-(10-methyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)-N-(6-methylheptan-2-yl)benzamide
• SMILES: CC(C)CCCC(C)NC(=O)c1ccccc1N1C(=O)C2Cc3c([nH]c4ccccc34)C(C)N2C1=O
• InChI: InChI=1S/C29H34N4O3/c1-17(2)10-9-11-18(3)30-27(34)21-13-6-8-15-24(21)33-28(35)25-16-22-20-12-5-7-14-23(20)31-26(22)19(4)32(25)29(33)36/h5-8,12-15,17-19,25,31H,9-11,16H2,1-4H3,(H,30,34)
• InChIKey: KDNMPUYOFPEXIU-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 85.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.62
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(10-methyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)-N-(6-methylheptan-2-yl)benzamide?

The IUPAC name of 2-(10-methyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)-N-(6-methylheptan-2-yl)benzamide (CID 4964607) is 2-(10-methyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)-N-(6-methylheptan-2-yl)benzamide.

What is the SMILES notation for 2-(10-methyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)-N-(6-methylheptan-2-yl)benzamide?

The canonical SMILES for 2-(10-methyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)-N-(6-methylheptan-2-yl)benzamide is CC(C)CCCC(C)NC(=O)c1ccccc1N1C(=O)C2Cc3c([nH]c4ccccc34)C(C)N2C1=O.

What is the InChIKey of 2-(10-methyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)-N-(6-methylheptan-2-yl)benzamide?

The InChIKey is KDNMPUYOFPEXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3/c1-17(2)10-9-11-18(3)30-27(34)21-13-6-8-15-24(21)33-28(35)25-16-22-20-12-5-7-14-23(20)31-26(22)19(4)32(25)29(33)36/h5-8,12-15,17-19,25,31H,9-11,16H2,1-4H3,(H,30,34).

What are the key properties of 2-(10-methyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)-N-(6-methylheptan-2-yl)benzamide?

2-(10-methyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)-N-(6-methylheptan-2-yl)benzamide has a molecular weight of 486.62 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(10-methyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)-N-(6-methylheptan-2-yl)benzamide is sourced from PubChem (CID 4964607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).