[(3R,3aR,7Z)-3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone

C35H38N4O7 — CID 98494240

About [(3R,3aR,7Z)-3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone

[(3R,3aR,7Z)-3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone (PubChem CID 98494240) has the molecular formula C35H38N4O7 and a molecular weight of 626.71 g/mol. Its IUPAC name is [(3R,3aR,7Z)-3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone.

Molecular Properties

• Compound Name: [(3R,3aR,7Z)-3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
• PubChem CID: 98494240
• Molecular Formula: C35H38N4O7
• Molecular Weight: 626.71 g/mol
• Exact Mass: 626.27
• IUPAC Name: [(3R,3aR,7Z)-3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
• SMILES: COc1ccc(/C=C2/CCC[C@H]3C2=NN(C(=O)c2ccc(N4CCCC4)c([N+](=O)[O-])c2)[C@H]3c2ccc(OC)c(OC)c2)cc1OC
• InChI: InChI=1S/C35H38N4O7/c1-43-29-14-10-22(19-31(29)45-3)18-23-8-7-9-26-33(23)36-38(34(26)24-12-15-30(44-2)32(21-24)46-4)35(40)25-11-13-27(28(20-25)39(41)42)37-16-5-6-17-37/h10-15,18-21,26,34H,5-9,16-17H2,1-4H3/b23-18-/t26-,34-/m0/s1
• InChIKey: JFFXOTLGVJYQIL-OTKFODQVSA-N
• XLogP: 6.67
• TPSA: 115.97 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.71
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 [(3R,3aR,7Z)-3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone?

The IUPAC name of [(3R,3aR,7Z)-3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone (CID 98494240) is [(3R,3aR,7Z)-3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone.

What is the SMILES notation for [(3R,3aR,7Z)-3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone?

The canonical SMILES for [(3R,3aR,7Z)-3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone is COc1ccc(/C=C2/CCC[C@H]3C2=NN(C(=O)c2ccc(N4CCCC4)c([N+](=O)[O-])c2)[C@H]3c2ccc(OC)c(OC)c2)cc1OC.

What is the InChIKey of [(3R,3aR,7Z)-3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone?

The InChIKey is JFFXOTLGVJYQIL-OTKFODQVSA-N. The full InChI is InChI=1S/C35H38N4O7/c1-43-29-14-10-22(19-31(29)45-3)18-23-8-7-9-26-33(23)36-38(34(26)24-12-15-30(44-2)32(21-24)46-4)35(40)25-11-13-27(28(20-25)39(41)42)37-16-5-6-17-37/h10-15,18-21,26,34H,5-9,16-17H2,1-4H3/b23-18-/t26-,34-/m0/s1.

What are the key properties of [(3R,3aR,7Z)-3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone?

[(3R,3aR,7Z)-3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone has a molecular weight of 626.71 g/mol, XLogP of 6.67, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,3aR,7Z)-3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone is sourced from PubChem (CID 98494240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).