(1S,2S,6R,7S)-10-[bis(4-methylphenyl)methylidene]-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C30H24N2O4 — CID 124722234

About (1S,2S,6R,7S)-10-[bis(4-methylphenyl)methylidene]-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1S,2S,6R,7S)-10-[bis(4-methylphenyl)methylidene]-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 124722234) has the molecular formula C30H24N2O4 and a molecular weight of 476.53 g/mol. Its IUPAC name is (1S,2S,6R,7S)-10-[bis(4-methylphenyl)methylidene]-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

• Compound Name: (1S,2S,6R,7S)-10-[bis(4-methylphenyl)methylidene]-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• PubChem CID: 124722234
• Molecular Formula: C30H24N2O4
• Molecular Weight: 476.53 g/mol
• Exact Mass: 476.17
• IUPAC Name: (1S,2S,6R,7S)-10-[bis(4-methylphenyl)methylidene]-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• SMILES: Cc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]23)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C30H24N2O4/c1-17-3-7-19(8-4-17)25(20-9-5-18(2)6-10-20)26-23-15-16-24(26)28-27(23)29(33)31(30(28)34)21-11-13-22(14-12-21)32(35)36/h3-16,23-24,27-28H,1-2H3/t23-,24-,27-,28+/m1/s1
• InChIKey: QWIIQLVTDMYNEI-CDORBJOZSA-N
• XLogP: 5.64
• TPSA: 80.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.53
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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,2S,6R,7S)-10-[bis(4-methylphenyl)methylidene]-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The IUPAC name of (1S,2S,6R,7S)-10-[bis(4-methylphenyl)methylidene]-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 124722234) is (1S,2S,6R,7S)-10-[bis(4-methylphenyl)methylidene]-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

What is the SMILES notation for (1S,2S,6R,7S)-10-[bis(4-methylphenyl)methylidene]-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The canonical SMILES for (1S,2S,6R,7S)-10-[bis(4-methylphenyl)methylidene]-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is Cc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]23)c2ccc(C)cc2)cc1.

What is the InChIKey of (1S,2S,6R,7S)-10-[bis(4-methylphenyl)methylidene]-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The InChIKey is QWIIQLVTDMYNEI-CDORBJOZSA-N. The full InChI is InChI=1S/C30H24N2O4/c1-17-3-7-19(8-4-17)25(20-9-5-18(2)6-10-20)26-23-15-16-24(26)28-27(23)29(33)31(30(28)34)21-11-13-22(14-12-21)32(35)36/h3-16,23-24,27-28H,1-2H3/t23-,24-,27-,28+/m1/s1.

What are the key properties of (1S,2S,6R,7S)-10-[bis(4-methylphenyl)methylidene]-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

(1S,2S,6R,7S)-10-[bis(4-methylphenyl)methylidene]-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 476.53 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,6R,7S)-10-[bis(4-methylphenyl)methylidene]-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 124722234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).