[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone

C33H34N4O6 — CID 3429317

About [3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone

[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone (PubChem CID 3429317) has the molecular formula C33H34N4O6 and a molecular weight of 582.66 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone.

Molecular Properties

• Compound Name: [3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
• PubChem CID: 3429317
• Molecular Formula: C33H34N4O6
• Molecular Weight: 582.66 g/mol
• Exact Mass: 582.25
• IUPAC Name: [3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
• SMILES: COc1ccc(C=C2CCCC3C2=NN(C(=O)c2ccc(N4CCOCC4)c([N+](=O)[O-])c2)C3c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C33H34N4O6/c1-41-26-11-6-22(7-12-26)20-24-4-3-5-28-31(24)34-36(32(28)23-8-13-27(42-2)14-9-23)33(38)25-10-15-29(30(21-25)37(39)40)35-16-18-43-19-17-35/h6-15,20-21,28,32H,3-5,16-19H2,1-2H3
• InChIKey: PNLLOSCXBMKJBK-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 106.74 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.66
LogP ≤ 5	5.89
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'}

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone?

The IUPAC name of [3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone (CID 3429317) is [3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone.

What is the SMILES notation for [3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone?

The canonical SMILES for [3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone is COc1ccc(C=C2CCCC3C2=NN(C(=O)c2ccc(N4CCOCC4)c([N+](=O)[O-])c2)C3c2ccc(OC)cc2)cc1.

What is the InChIKey of [3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone?

The InChIKey is PNLLOSCXBMKJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O6/c1-41-26-11-6-22(7-12-26)20-24-4-3-5-28-31(24)34-36(32(28)23-8-13-27(42-2)14-9-23)33(38)25-10-15-29(30(21-25)37(39)40)35-16-18-43-19-17-35/h6-15,20-21,28,32H,3-5,16-19H2,1-2H3.

What are the key properties of [3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone?

[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone has a molecular weight of 582.66 g/mol, XLogP of 5.89, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone is sourced from PubChem (CID 3429317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).