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

C35H34N4O4 — CID 73256349

About N-[2-(cyclohexen-1-yl)ethyl]-2-[10-(4-methoxyphenyl)-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-[2-(cyclohexen-1-yl)ethyl]-2-[10-(4-methoxyphenyl)-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 73256349) has the molecular formula C35H34N4O4 and a molecular weight of 574.68 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-[10-(4-methoxyphenyl)-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-[2-(cyclohexen-1-yl)ethyl]-2-[10-(4-methoxyphenyl)-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: 73256349
• Molecular Formula: C35H34N4O4
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.26
• IUPAC Name: N-[2-(cyclohexen-1-yl)ethyl]-2-[10-(4-methoxyphenyl)-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: COc1ccc(C2c3[nH]c4ccccc4c3CC3C(=O)N(c4ccccc4C(=O)NCCC4=CCCCC4)C(=O)N32)cc1
• InChI: InChI=1S/C35H34N4O4/c1-43-24-17-15-23(16-18-24)32-31-27(25-11-5-7-13-28(25)37-31)21-30-34(41)39(35(42)38(30)32)29-14-8-6-12-26(29)33(40)36-20-19-22-9-3-2-4-10-22/h5-9,11-18,30,32,37H,2-4,10,19-21H2,1H3,(H,36,40)
• InChIKey: XWMCNTVPRJYWSR-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 94.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[10-(4-methoxyphenyl)-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-[2-(cyclohexen-1-yl)ethyl]-2-[10-(4-methoxyphenyl)-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 73256349) is N-[2-(cyclohexen-1-yl)ethyl]-2-[10-(4-methoxyphenyl)-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-[2-(cyclohexen-1-yl)ethyl]-2-[10-(4-methoxyphenyl)-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-[2-(cyclohexen-1-yl)ethyl]-2-[10-(4-methoxyphenyl)-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 COc1ccc(C2c3[nH]c4ccccc4c3CC3C(=O)N(c4ccccc4C(=O)NCCC4=CCCCC4)C(=O)N32)cc1.

What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-[10-(4-methoxyphenyl)-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 XWMCNTVPRJYWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N4O4/c1-43-24-17-15-23(16-18-24)32-31-27(25-11-5-7-13-28(25)37-31)21-30-34(41)39(35(42)38(30)32)29-14-8-6-12-26(29)33(40)36-20-19-22-9-3-2-4-10-22/h5-9,11-18,30,32,37H,2-4,10,19-21H2,1H3,(H,36,40).

What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-[10-(4-methoxyphenyl)-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-[2-(cyclohexen-1-yl)ethyl]-2-[10-(4-methoxyphenyl)-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 574.68 g/mol, XLogP of 6.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclohexen-1-yl)ethyl]-2-[10-(4-methoxyphenyl)-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 73256349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).