[(3S,3aS,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone

C31H30N4O4 — CID 93475743

About [(3S,3aS,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone

[(3S,3aS,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone (PubChem CID 93475743) has the molecular formula C31H30N4O4 and a molecular weight of 522.61 g/mol. Its IUPAC name is [(3S,3aS,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone.

Molecular Properties

• Compound Name: [(3S,3aS,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
• PubChem CID: 93475743
• Molecular Formula: C31H30N4O4
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.23
• IUPAC Name: [(3S,3aS,7Z)-7-benzylidene-3-phenyl-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\c3ccccc3)CCC[C@H]2[C@H]1c1ccccc1
• InChI: InChI=1S/C31H30N4O4/c36-31(25-14-15-27(28(21-25)35(37)38)33-16-18-39-19-17-33)34-30(23-10-5-2-6-11-23)26-13-7-12-24(29(26)32-34)20-22-8-3-1-4-9-22/h1-6,8-11,14-15,20-21,26,30H,7,12-13,16-19H2/b24-20-/t26-,30-/m1/s1
• InChIKey: HXVRMIWYMBDCEM-KKBLXHKSSA-N
• XLogP: 5.87
• TPSA: 88.28 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 [(3S,3aS,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone?

The IUPAC name of [(3S,3aS,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone (CID 93475743) is [(3S,3aS,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone.

What is the SMILES notation for [(3S,3aS,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone?

The canonical SMILES for [(3S,3aS,7Z)-7-benzylidene-3-phenyl-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\c3ccccc3)CCC[C@H]2[C@H]1c1ccccc1.

What is the InChIKey of [(3S,3aS,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone?

The InChIKey is HXVRMIWYMBDCEM-KKBLXHKSSA-N. The full InChI is InChI=1S/C31H30N4O4/c36-31(25-14-15-27(28(21-25)35(37)38)33-16-18-39-19-17-33)34-30(23-10-5-2-6-11-23)26-13-7-12-24(29(26)32-34)20-22-8-3-1-4-9-22/h1-6,8-11,14-15,20-21,26,30H,7,12-13,16-19H2/b24-20-/t26-,30-/m1/s1.

What are the key properties of [(3S,3aS,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone?

[(3S,3aS,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone has a molecular weight of 522.61 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,3aS,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone is sourced from PubChem (CID 93475743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).