11-(4-methoxybenzoyl)-14-(2-methoxy-5-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

C29H23N3O7 — CID 3787670

About 11-(4-methoxybenzoyl)-14-(2-methoxy-5-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

11-(4-methoxybenzoyl)-14-(2-methoxy-5-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 3787670) has the molecular formula C29H23N3O7 and a molecular weight of 525.52 g/mol. Its IUPAC name is 11-(4-methoxybenzoyl)-14-(2-methoxy-5-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

Molecular Properties

• Compound Name: 11-(4-methoxybenzoyl)-14-(2-methoxy-5-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• PubChem CID: 3787670
• Molecular Formula: C29H23N3O7
• Molecular Weight: 525.52 g/mol
• Exact Mass: 525.15
• IUPAC Name: 11-(4-methoxybenzoyl)-14-(2-methoxy-5-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• SMILES: COc1ccc(C(=O)C2C3C(=O)N(c4cc([N+](=O)[O-])ccc4OC)C(=O)C3C3c4ccccc4C=CN23)cc1
• InChI: InChI=1S/C29H23N3O7/c1-38-19-10-7-17(8-11-19)27(33)26-24-23(25-20-6-4-3-5-16(20)13-14-30(25)26)28(34)31(29(24)35)21-15-18(32(36)37)9-12-22(21)39-2/h3-15,23-26H,1-2H3
• InChIKey: MQWAIZJUSZVKJB-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 119.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.52
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 11-(4-methoxybenzoyl)-14-(2-methoxy-5-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The IUPAC name of 11-(4-methoxybenzoyl)-14-(2-methoxy-5-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 3787670) is 11-(4-methoxybenzoyl)-14-(2-methoxy-5-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

What is the SMILES notation for 11-(4-methoxybenzoyl)-14-(2-methoxy-5-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The canonical SMILES for 11-(4-methoxybenzoyl)-14-(2-methoxy-5-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is COc1ccc(C(=O)C2C3C(=O)N(c4cc([N+](=O)[O-])ccc4OC)C(=O)C3C3c4ccccc4C=CN23)cc1.

What is the InChIKey of 11-(4-methoxybenzoyl)-14-(2-methoxy-5-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The InChIKey is MQWAIZJUSZVKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O7/c1-38-19-10-7-17(8-11-19)27(33)26-24-23(25-20-6-4-3-5-16(20)13-14-30(25)26)28(34)31(29(24)35)21-15-18(32(36)37)9-12-22(21)39-2/h3-15,23-26H,1-2H3.

What are the key properties of 11-(4-methoxybenzoyl)-14-(2-methoxy-5-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

11-(4-methoxybenzoyl)-14-(2-methoxy-5-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione has a molecular weight of 525.52 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4-methoxybenzoyl)-14-(2-methoxy-5-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is sourced from PubChem (CID 3787670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).