2-(12,14-dioxo-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)-N-(3-methylbutyl)benzamide

C31H30N4O3 — CID 4964499

About 2-(12,14-dioxo-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)-N-(3-methylbutyl)benzamide

2-(12,14-dioxo-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)-N-(3-methylbutyl)benzamide (PubChem CID 4964499) has the molecular formula C31H30N4O3 and a molecular weight of 506.61 g/mol. Its IUPAC name is 2-(12,14-dioxo-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)-N-(3-methylbutyl)benzamide.

Molecular Properties

• Compound Name: 2-(12,14-dioxo-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)-N-(3-methylbutyl)benzamide
• PubChem CID: 4964499
• Molecular Formula: C31H30N4O3
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.23
• IUPAC Name: 2-(12,14-dioxo-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)-N-(3-methylbutyl)benzamide
• SMILES: CC(C)CCNC(=O)c1ccccc1N1C(=O)C2Cc3c([nH]c4ccccc34)C(c3ccccc3)N2C1=O
• InChI: InChI=1S/C31H30N4O3/c1-19(2)16-17-32-29(36)22-13-7-9-15-25(22)35-30(37)26-18-23-21-12-6-8-14-24(21)33-27(23)28(34(26)31(35)38)20-10-4-3-5-11-20/h3-15,19,26,28,33H,16-18H2,1-2H3,(H,32,36)
• InChIKey: QQQQOZUUMIBPNM-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 85.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	5.43
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-(12,14-dioxo-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)-N-(3-methylbutyl)benzamide?

The IUPAC name of 2-(12,14-dioxo-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)-N-(3-methylbutyl)benzamide (CID 4964499) is 2-(12,14-dioxo-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)-N-(3-methylbutyl)benzamide.

What is the SMILES notation for 2-(12,14-dioxo-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)-N-(3-methylbutyl)benzamide?

The canonical SMILES for 2-(12,14-dioxo-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)-N-(3-methylbutyl)benzamide is CC(C)CCNC(=O)c1ccccc1N1C(=O)C2Cc3c([nH]c4ccccc34)C(c3ccccc3)N2C1=O.

What is the InChIKey of 2-(12,14-dioxo-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)-N-(3-methylbutyl)benzamide?

The InChIKey is QQQQOZUUMIBPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O3/c1-19(2)16-17-32-29(36)22-13-7-9-15-25(22)35-30(37)26-18-23-21-12-6-8-14-24(21)33-27(23)28(34(26)31(35)38)20-10-4-3-5-11-20/h3-15,19,26,28,33H,16-18H2,1-2H3,(H,32,36).

What are the key properties of 2-(12,14-dioxo-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)-N-(3-methylbutyl)benzamide?

2-(12,14-dioxo-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)-N-(3-methylbutyl)benzamide has a molecular weight of 506.61 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(12,14-dioxo-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)-N-(3-methylbutyl)benzamide is sourced from PubChem (CID 4964499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).