[(3R,3aS,7E)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone

C33H30N4O8 — CID 98392487

About [(3R,3aS,7E)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone

[(3R,3aS,7E)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone (PubChem CID 98392487) has the molecular formula C33H30N4O8 and a molecular weight of 610.62 g/mol. Its IUPAC name is [(3R,3aS,7E)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone.

Molecular Properties

• Compound Name: [(3R,3aS,7E)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
• PubChem CID: 98392487
• Molecular Formula: C33H30N4O8
• Molecular Weight: 610.62 g/mol
• Exact Mass: 610.21
• IUPAC Name: [(3R,3aS,7E)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
• SMILES: O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1N=C2/C(=C/c3ccc4c(c3)OCO4)CCC[C@H]2[C@@H]1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C33H30N4O8/c38-33(23-5-7-25(26(16-23)37(39)40)35-10-12-41-13-11-35)36-32(22-6-9-28-30(17-22)45-19-43-28)24-3-1-2-21(31(24)34-36)14-20-4-8-27-29(15-20)44-18-42-27/h4-9,14-17,24,32H,1-3,10-13,18-19H2/b21-14+/t24-,32+/m1/s1
• InChIKey: VXGNXCVRIIXHSM-GBVNUPCTSA-N
• XLogP: 5.33
• TPSA: 125.20 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.62
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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,3aS,7E)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone?

The IUPAC name of [(3R,3aS,7E)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone (CID 98392487) is [(3R,3aS,7E)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone.

What is the SMILES notation for [(3R,3aS,7E)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone?

The canonical SMILES for [(3R,3aS,7E)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone is O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1N=C2/C(=C/c3ccc4c(c3)OCO4)CCC[C@H]2[C@@H]1c1ccc2c(c1)OCO2.

What is the InChIKey of [(3R,3aS,7E)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone?

The InChIKey is VXGNXCVRIIXHSM-GBVNUPCTSA-N. The full InChI is InChI=1S/C33H30N4O8/c38-33(23-5-7-25(26(16-23)37(39)40)35-10-12-41-13-11-35)36-32(22-6-9-28-30(17-22)45-19-43-28)24-3-1-2-21(31(24)34-36)14-20-4-8-27-29(15-20)44-18-42-27/h4-9,14-17,24,32H,1-3,10-13,18-19H2/b21-14+/t24-,32+/m1/s1.

What are the key properties of [(3R,3aS,7E)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone?

[(3R,3aS,7E)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone has a molecular weight of 610.62 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,3aS,7E)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone is sourced from PubChem (CID 98392487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).