2-[(10R,15S)-10-(3-chlorophenyl)-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-ethoxyphenyl)benzamide

C34H27ClN4O4 — CID 95373785

About 2-[(10R,15S)-10-(3-chlorophenyl)-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-ethoxyphenyl)benzamide

2-[(10R,15S)-10-(3-chlorophenyl)-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-ethoxyphenyl)benzamide (PubChem CID 95373785) has the molecular formula C34H27ClN4O4 and a molecular weight of 591.07 g/mol. Its IUPAC name is 2-[(10R,15S)-10-(3-chlorophenyl)-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-ethoxyphenyl)benzamide.

Molecular Properties

• Compound Name: 2-[(10R,15S)-10-(3-chlorophenyl)-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-ethoxyphenyl)benzamide
• PubChem CID: 95373785
• Molecular Formula: C34H27ClN4O4
• Molecular Weight: 591.07 g/mol
• Exact Mass: 590.17
• IUPAC Name: 2-[(10R,15S)-10-(3-chlorophenyl)-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-ethoxyphenyl)benzamide
• SMILES: CCOc1ccc(NC(=O)c2ccccc2N2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)[C@@H](c4cccc(Cl)c4)N3C2=O)cc1
• InChI: InChI=1S/C34H27ClN4O4/c1-2-43-23-16-14-22(15-17-23)36-32(40)25-11-4-6-13-28(25)39-33(41)29-19-26-24-10-3-5-12-27(24)37-30(26)31(38(29)34(39)42)20-8-7-9-21(35)18-20/h3-18,29,31,37H,2,19H2,1H3,(H,36,40)/t29-,31+/m0/s1
• InChIKey: JCIUWLQETMNXMC-IGYGKHONSA-N
• XLogP: 6.96
• 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	591.07
LogP ≤ 5	6.96
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 2-[(10R,15S)-10-(3-chlorophenyl)-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-ethoxyphenyl)benzamide?

The IUPAC name of 2-[(10R,15S)-10-(3-chlorophenyl)-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-ethoxyphenyl)benzamide (CID 95373785) is 2-[(10R,15S)-10-(3-chlorophenyl)-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-ethoxyphenyl)benzamide.

What is the SMILES notation for 2-[(10R,15S)-10-(3-chlorophenyl)-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-ethoxyphenyl)benzamide?

The canonical SMILES for 2-[(10R,15S)-10-(3-chlorophenyl)-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-ethoxyphenyl)benzamide is CCOc1ccc(NC(=O)c2ccccc2N2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)[C@@H](c4cccc(Cl)c4)N3C2=O)cc1.

What is the InChIKey of 2-[(10R,15S)-10-(3-chlorophenyl)-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-ethoxyphenyl)benzamide?

The InChIKey is JCIUWLQETMNXMC-IGYGKHONSA-N. The full InChI is InChI=1S/C34H27ClN4O4/c1-2-43-23-16-14-22(15-17-23)36-32(40)25-11-4-6-13-28(25)39-33(41)29-19-26-24-10-3-5-12-27(24)37-30(26)31(38(29)34(39)42)20-8-7-9-21(35)18-20/h3-18,29,31,37H,2,19H2,1H3,(H,36,40)/t29-,31+/m0/s1.

What are the key properties of 2-[(10R,15S)-10-(3-chlorophenyl)-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-ethoxyphenyl)benzamide?

2-[(10R,15S)-10-(3-chlorophenyl)-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-ethoxyphenyl)benzamide has a molecular weight of 591.07 g/mol, XLogP of 6.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(10R,15S)-10-(3-chlorophenyl)-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-ethoxyphenyl)benzamide is sourced from PubChem (CID 95373785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).