(10R,11R,15S,16R)-13-(4-acetylphenyl)-N-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide

C29H22N4O6 — CID 124828507

About (10R,11R,15S,16R)-13-(4-acetylphenyl)-N-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide

(10R,11R,15S,16R)-13-(4-acetylphenyl)-N-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide (PubChem CID 124828507) has the molecular formula C29H22N4O6 and a molecular weight of 522.52 g/mol. Its IUPAC name is (10R,11R,15S,16R)-13-(4-acetylphenyl)-N-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide.

Molecular Properties

• Compound Name: (10R,11R,15S,16R)-13-(4-acetylphenyl)-N-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide
• PubChem CID: 124828507
• Molecular Formula: C29H22N4O6
• Molecular Weight: 522.52 g/mol
• Exact Mass: 522.15
• IUPAC Name: (10R,11R,15S,16R)-13-(4-acetylphenyl)-N-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide
• SMILES: CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](C(=O)Nc2ccc([N+](=O)[O-])cc2)N2c4ccccc4C=C[C@H]32)cc1
• InChI: InChI=1S/C29H22N4O6/c1-16(34)17-6-11-20(12-7-17)31-28(36)24-23-15-8-18-4-2-3-5-22(18)32(23)26(25(24)29(31)37)27(35)30-19-9-13-21(14-10-19)33(38)39/h2-15,23-26H,1H3,(H,30,35)/t23-,24+,25+,26-/m1/s1
• InChIKey: OWMGTNRCWZOTTD-KEVKATSASA-N
• XLogP: 3.83
• TPSA: 129.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.52
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10R,11R,15S,16R)-13-(4-acetylphenyl)-N-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide?

The IUPAC name of (10R,11R,15S,16R)-13-(4-acetylphenyl)-N-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide (CID 124828507) is (10R,11R,15S,16R)-13-(4-acetylphenyl)-N-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide.

What is the SMILES notation for (10R,11R,15S,16R)-13-(4-acetylphenyl)-N-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide?

The canonical SMILES for (10R,11R,15S,16R)-13-(4-acetylphenyl)-N-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide is CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](C(=O)Nc2ccc([N+](=O)[O-])cc2)N2c4ccccc4C=C[C@H]32)cc1.

What is the InChIKey of (10R,11R,15S,16R)-13-(4-acetylphenyl)-N-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide?

The InChIKey is OWMGTNRCWZOTTD-KEVKATSASA-N. The full InChI is InChI=1S/C29H22N4O6/c1-16(34)17-6-11-20(12-7-17)31-28(36)24-23-15-8-18-4-2-3-5-22(18)32(23)26(25(24)29(31)37)27(35)30-19-9-13-21(14-10-19)33(38)39/h2-15,23-26H,1H3,(H,30,35)/t23-,24+,25+,26-/m1/s1.

What are the key properties of (10R,11R,15S,16R)-13-(4-acetylphenyl)-N-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide?

(10R,11R,15S,16R)-13-(4-acetylphenyl)-N-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide has a molecular weight of 522.52 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,11R,15S,16R)-13-(4-acetylphenyl)-N-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide is sourced from PubChem (CID 124828507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).