[2-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate

C36H36Cl2N4O5 — CID 166181947

About [2-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate

[2-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate (PubChem CID 166181947) has the molecular formula C36H36Cl2N4O5 and a molecular weight of 675.61 g/mol. Its IUPAC name is [2-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate.

Molecular Properties

• Compound Name: [2-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate
• PubChem CID: 166181947
• Molecular Formula: C36H36Cl2N4O5
• Molecular Weight: 675.61 g/mol
• Exact Mass: 674.21
• IUPAC Name: [2-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate
• SMILES: CC1CC(C)CN(c2ccc(C(=O)OCC(=O)N3N=C4/C(=C\c5ccc(Cl)cc5)CCCC4C3c3ccc(Cl)cc3)cc2[N+](=O)[O-])C1
• InChI: InChI=1S/C36H36Cl2N4O5/c1-22-16-23(2)20-40(19-22)31-15-10-27(18-32(31)42(45)46)36(44)47-21-33(43)41-35(25-8-13-29(38)14-9-25)30-5-3-4-26(34(30)39-41)17-24-6-11-28(37)12-7-24/h6-15,17-18,22-23,30,35H,3-5,16,19-21H2,1-2H3/b26-17-
• InChIKey: UJBGCWJWVUNYLP-ONUIUJJFSA-N
• XLogP: 8.36
• TPSA: 105.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.61
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 [2-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate?

The IUPAC name of [2-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate (CID 166181947) is [2-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate.

What is the SMILES notation for [2-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate?

The canonical SMILES for [2-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate is CC1CC(C)CN(c2ccc(C(=O)OCC(=O)N3N=C4/C(=C\c5ccc(Cl)cc5)CCCC4C3c3ccc(Cl)cc3)cc2[N+](=O)[O-])C1.

What is the InChIKey of [2-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate?

The InChIKey is UJBGCWJWVUNYLP-ONUIUJJFSA-N. The full InChI is InChI=1S/C36H36Cl2N4O5/c1-22-16-23(2)20-40(19-22)31-15-10-27(18-32(31)42(45)46)36(44)47-21-33(43)41-35(25-8-13-29(38)14-9-25)30-5-3-4-26(34(30)39-41)17-24-6-11-28(37)12-7-24/h6-15,17-18,22-23,30,35H,3-5,16,19-21H2,1-2H3/b26-17-.

What are the key properties of [2-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate?

[2-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate has a molecular weight of 675.61 g/mol, XLogP of 8.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate is sourced from PubChem (CID 166181947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).