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

C35H36N4O3 — CID 95373968

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

N-cyclooctyl-4-[(10R,15S)-10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide (PubChem CID 95373968) has the molecular formula C35H36N4O3 and a molecular weight of 560.70 g/mol. Its IUPAC name is N-cyclooctyl-4-[(10R,15S)-10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide.

Molecular Properties

• Compound Name: N-cyclooctyl-4-[(10R,15S)-10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide
• PubChem CID: 95373968
• Molecular Formula: C35H36N4O3
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.28
• IUPAC Name: N-cyclooctyl-4-[(10R,15S)-10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide
• SMILES: Cc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccc(C(=O)NC5CCCCCCC5)cc4)C(=O)N23)cc1
• InChI: InChI=1S/C35H36N4O3/c1-22-13-15-23(16-14-22)32-31-28(27-11-7-8-12-29(27)37-31)21-30-34(41)38(35(42)39(30)32)26-19-17-24(18-20-26)33(40)36-25-9-5-3-2-4-6-10-25/h7-8,11-20,25,30,32,37H,2-6,9-10,21H2,1H3,(H,36,40)/t30-,32+/m0/s1
• InChIKey: YIAFXAHTZHCJKF-XDFJSJKPSA-N
• XLogP: 6.80
• TPSA: 85.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.70
LogP ≤ 5	6.80
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 N-cyclooctyl-4-[(10R,15S)-10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide?

The IUPAC name of N-cyclooctyl-4-[(10R,15S)-10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide (CID 95373968) is N-cyclooctyl-4-[(10R,15S)-10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide.

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

The canonical SMILES for N-cyclooctyl-4-[(10R,15S)-10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide is Cc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccc(C(=O)NC5CCCCCCC5)cc4)C(=O)N23)cc1.

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

The InChIKey is YIAFXAHTZHCJKF-XDFJSJKPSA-N. The full InChI is InChI=1S/C35H36N4O3/c1-22-13-15-23(16-14-22)32-31-28(27-11-7-8-12-29(27)37-31)21-30-34(41)38(35(42)39(30)32)26-19-17-24(18-20-26)33(40)36-25-9-5-3-2-4-6-10-25/h7-8,11-20,25,30,32,37H,2-6,9-10,21H2,1H3,(H,36,40)/t30-,32+/m0/s1.

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

N-cyclooctyl-4-[(10R,15S)-10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide has a molecular weight of 560.70 g/mol, XLogP of 6.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclooctyl-4-[(10R,15S)-10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide is sourced from PubChem (CID 95373968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).