N-(4-ethoxyphenyl)-2-[(10S,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

C35H30N4O4 — CID 95374079

About N-(4-ethoxyphenyl)-2-[(10S,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-(4-ethoxyphenyl)-2-[(10S,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 95374079) has the molecular formula C35H30N4O4 and a molecular weight of 570.65 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[(10S,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-(4-ethoxyphenyl)-2-[(10S,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: 95374079
• Molecular Formula: C35H30N4O4
• Molecular Weight: 570.65 g/mol
• Exact Mass: 570.23
• IUPAC Name: N-(4-ethoxyphenyl)-2-[(10S,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: CCOc1ccc(NC(=O)c2ccccc2N2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)[C@H](c4ccc(C)cc4)N3C2=O)cc1
• InChI: InChI=1S/C35H30N4O4/c1-3-43-24-18-16-23(17-19-24)36-33(40)26-9-5-7-11-29(26)39-34(41)30-20-27-25-8-4-6-10-28(25)37-31(27)32(38(30)35(39)42)22-14-12-21(2)13-15-22/h4-19,30,32,37H,3,20H2,1-2H3,(H,36,40)/t30-,32-/m0/s1
• InChIKey: CKLKTGGEMWWXDW-CDZUIXILSA-N
• XLogP: 6.61
• TPSA: 94.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.65
LogP ≤ 5	6.61
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'}

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[(10S,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-(4-ethoxyphenyl)-2-[(10S,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 95374079) is N-(4-ethoxyphenyl)-2-[(10S,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-(4-ethoxyphenyl)-2-[(10S,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-(4-ethoxyphenyl)-2-[(10S,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 CCOc1ccc(NC(=O)c2ccccc2N2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)[C@H](c4ccc(C)cc4)N3C2=O)cc1.

What is the InChIKey of N-(4-ethoxyphenyl)-2-[(10S,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 CKLKTGGEMWWXDW-CDZUIXILSA-N. The full InChI is InChI=1S/C35H30N4O4/c1-3-43-24-18-16-23(17-19-24)36-33(40)26-9-5-7-11-29(26)39-34(41)30-20-27-25-8-4-6-10-28(25)37-31(27)32(38(30)35(39)42)22-14-12-21(2)13-15-22/h4-19,30,32,37H,3,20H2,1-2H3,(H,36,40)/t30-,32-/m0/s1.

What are the key properties of N-(4-ethoxyphenyl)-2-[(10S,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-(4-ethoxyphenyl)-2-[(10S,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 570.65 g/mol, XLogP of 6.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethoxyphenyl)-2-[(10S,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 95374079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).