(1S,11S,12R,16R)-14-(2,4-dimethylphenyl)-11-(3-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

C29H23N3O5 — CID 40901549

About (1S,11S,12R,16R)-14-(2,4-dimethylphenyl)-11-(3-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

(1S,11S,12R,16R)-14-(2,4-dimethylphenyl)-11-(3-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 40901549) has the molecular formula C29H23N3O5 and a molecular weight of 493.52 g/mol. Its IUPAC name is (1S,11S,12R,16R)-14-(2,4-dimethylphenyl)-11-(3-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

Molecular Properties

• Compound Name: (1S,11S,12R,16R)-14-(2,4-dimethylphenyl)-11-(3-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• PubChem CID: 40901549
• Molecular Formula: C29H23N3O5
• Molecular Weight: 493.52 g/mol
• Exact Mass: 493.16
• IUPAC Name: (1S,11S,12R,16R)-14-(2,4-dimethylphenyl)-11-(3-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• SMILES: Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2c4ccccc4C=CN2[C@@H]3C(=O)c2cccc([N+](=O)[O-])c2)c(C)c1
• InChI: InChI=1S/C29H23N3O5/c1-16-10-11-22(17(2)14-16)31-28(34)23-24(29(31)35)26(27(33)19-7-5-8-20(15-19)32(36)37)30-13-12-18-6-3-4-9-21(18)25(23)30/h3-15,23-26H,1-2H3/t23-,24-,25-,26+/m1/s1
• InChIKey: GCOCJEDTOZNSAO-POTDNYQPSA-N
• XLogP: 4.61
• TPSA: 100.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.52
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 (1S,11S,12R,16R)-14-(2,4-dimethylphenyl)-11-(3-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The IUPAC name of (1S,11S,12R,16R)-14-(2,4-dimethylphenyl)-11-(3-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 40901549) is (1S,11S,12R,16R)-14-(2,4-dimethylphenyl)-11-(3-nitrobenzoyl)-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 (1S,11S,12R,16R)-14-(2,4-dimethylphenyl)-11-(3-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The canonical SMILES for (1S,11S,12R,16R)-14-(2,4-dimethylphenyl)-11-(3-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2c4ccccc4C=CN2[C@@H]3C(=O)c2cccc([N+](=O)[O-])c2)c(C)c1.

What is the InChIKey of (1S,11S,12R,16R)-14-(2,4-dimethylphenyl)-11-(3-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The InChIKey is GCOCJEDTOZNSAO-POTDNYQPSA-N. The full InChI is InChI=1S/C29H23N3O5/c1-16-10-11-22(17(2)14-16)31-28(34)23-24(29(31)35)26(27(33)19-7-5-8-20(15-19)32(36)37)30-13-12-18-6-3-4-9-21(18)25(23)30/h3-15,23-26H,1-2H3/t23-,24-,25-,26+/m1/s1.

What are the key properties of (1S,11S,12R,16R)-14-(2,4-dimethylphenyl)-11-(3-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

(1S,11S,12R,16R)-14-(2,4-dimethylphenyl)-11-(3-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione has a molecular weight of 493.52 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,11S,12R,16R)-14-(2,4-dimethylphenyl)-11-(3-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is sourced from PubChem (CID 40901549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).