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

C35H38N4O6 — CID 3436000

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

[3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone (PubChem CID 3436000) has the molecular formula C35H38N4O6 and a molecular weight of 610.71 g/mol. Its IUPAC name is [3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone.

Molecular Properties

• Compound Name: [3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
• PubChem CID: 3436000
• Molecular Formula: C35H38N4O6
• Molecular Weight: 610.71 g/mol
• Exact Mass: 610.28
• IUPAC Name: [3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
• SMILES: CCOc1ccc(C=C2CCCC3C2=NN(C(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)C3c2ccc(OCC)cc2)cc1
• InChI: InChI=1S/C35H38N4O6/c1-3-44-28-13-8-24(9-14-28)22-26-6-5-7-30-33(26)36-38(34(30)25-10-15-29(16-11-25)45-4-2)35(40)31-23-27(39(41)42)12-17-32(31)37-18-20-43-21-19-37/h8-17,22-23,30,34H,3-7,18-21H2,1-2H3
• InChIKey: OMOKKGZHHSVWMZ-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 106.74 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.71
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone?

The IUPAC name of [3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone (CID 3436000) is [3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone.

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

The canonical SMILES for [3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone is CCOc1ccc(C=C2CCCC3C2=NN(C(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)C3c2ccc(OCC)cc2)cc1.

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

The InChIKey is OMOKKGZHHSVWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4O6/c1-3-44-28-13-8-24(9-14-28)22-26-6-5-7-30-33(26)36-38(34(30)25-10-15-29(16-11-25)45-4-2)35(40)31-23-27(39(41)42)12-17-32(31)37-18-20-43-21-19-37/h8-17,22-23,30,34H,3-7,18-21H2,1-2H3.

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

[3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone has a molecular weight of 610.71 g/mol, XLogP of 6.67, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone is sourced from PubChem (CID 3436000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).