4-[(10S,15S)-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]-N-[(4-methoxyphenyl)methyl]benzamide

C35H30N4O5 — CID 95374341

About 4-[(10S,15S)-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]-N-[(4-methoxyphenyl)methyl]benzamide

4-[(10S,15S)-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]-N-[(4-methoxyphenyl)methyl]benzamide (PubChem CID 95374341) has the molecular formula C35H30N4O5 and a molecular weight of 586.65 g/mol. Its IUPAC name is 4-[(10S,15S)-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]-N-[(4-methoxyphenyl)methyl]benzamide.

Molecular Properties

• Compound Name: 4-[(10S,15S)-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]-N-[(4-methoxyphenyl)methyl]benzamide
• PubChem CID: 95374341
• Molecular Formula: C35H30N4O5
• Molecular Weight: 586.65 g/mol
• Exact Mass: 586.22
• IUPAC Name: 4-[(10S,15S)-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]-N-[(4-methoxyphenyl)methyl]benzamide
• SMILES: COc1ccc(CNC(=O)c2ccc(N3C(=O)[C@@H]4Cc5c([nH]c6ccccc56)[C@H](c5ccc(OC)cc5)N4C3=O)cc2)cc1
• InChI: InChI=1S/C35H30N4O5/c1-43-25-15-7-21(8-16-25)20-36-33(40)23-9-13-24(14-10-23)38-34(41)30-19-28-27-5-3-4-6-29(27)37-31(28)32(39(30)35(38)42)22-11-17-26(44-2)18-12-22/h3-18,30,32,37H,19-20H2,1-2H3,(H,36,40)/t30-,32-/m0/s1
• InChIKey: SVAYERTXRFBHAV-CDZUIXILSA-N
• XLogP: 5.60
• TPSA: 103.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.65
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 4-[(10S,15S)-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]-N-[(4-methoxyphenyl)methyl]benzamide?

The IUPAC name of 4-[(10S,15S)-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]-N-[(4-methoxyphenyl)methyl]benzamide (CID 95374341) is 4-[(10S,15S)-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]-N-[(4-methoxyphenyl)methyl]benzamide.

What is the SMILES notation for 4-[(10S,15S)-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]-N-[(4-methoxyphenyl)methyl]benzamide?

The canonical SMILES for 4-[(10S,15S)-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]-N-[(4-methoxyphenyl)methyl]benzamide is COc1ccc(CNC(=O)c2ccc(N3C(=O)[C@@H]4Cc5c([nH]c6ccccc56)[C@H](c5ccc(OC)cc5)N4C3=O)cc2)cc1.

What is the InChIKey of 4-[(10S,15S)-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]-N-[(4-methoxyphenyl)methyl]benzamide?

The InChIKey is SVAYERTXRFBHAV-CDZUIXILSA-N. The full InChI is InChI=1S/C35H30N4O5/c1-43-25-15-7-21(8-16-25)20-36-33(40)23-9-13-24(14-10-23)38-34(41)30-19-28-27-5-3-4-6-29(27)37-31(28)32(39(30)35(38)42)22-11-17-26(44-2)18-12-22/h3-18,30,32,37H,19-20H2,1-2H3,(H,36,40)/t30-,32-/m0/s1.

What are the key properties of 4-[(10S,15S)-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]-N-[(4-methoxyphenyl)methyl]benzamide?

4-[(10S,15S)-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]-N-[(4-methoxyphenyl)methyl]benzamide has a molecular weight of 586.65 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(10S,15S)-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]-N-[(4-methoxyphenyl)methyl]benzamide is sourced from PubChem (CID 95374341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).