3-[2-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

C33H30N6O3 — CID 4650852

About 3-[2-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

3-[2-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 4650852) has the molecular formula C33H30N6O3 and a molecular weight of 558.64 g/mol. Its IUPAC name is 3-[2-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: 3-[2-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 4650852
• Molecular Formula: C33H30N6O3
• Molecular Weight: 558.64 g/mol
• Exact Mass: 558.24
• IUPAC Name: 3-[2-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: Cc1ccc(N2C(=O)C3N=NN(CC(=O)N4N=C5C(=Cc6ccccc6)CCCC5C4c4ccccc4)C3C2=O)cc1
• InChI: InChI=1S/C33H30N6O3/c1-21-15-17-25(18-16-21)38-32(41)29-31(33(38)42)37(36-34-29)20-27(40)39-30(23-11-6-3-7-12-23)26-14-8-13-24(28(26)35-39)19-22-9-4-2-5-10-22/h2-7,9-12,15-19,26,29-31H,8,13-14,20H2,1H3
• InChIKey: JTAMLKNTNNGGGG-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 98.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The IUPAC name of 3-[2-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 4650852) is 3-[2-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

What is the SMILES notation for 3-[2-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The canonical SMILES for 3-[2-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is Cc1ccc(N2C(=O)C3N=NN(CC(=O)N4N=C5C(=Cc6ccccc6)CCCC5C4c4ccccc4)C3C2=O)cc1.

What is the InChIKey of 3-[2-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The InChIKey is JTAMLKNTNNGGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N6O3/c1-21-15-17-25(18-16-21)38-32(41)29-31(33(38)42)37(36-34-29)20-27(40)39-30(23-11-6-3-7-12-23)26-14-8-13-24(28(26)35-39)19-22-9-4-2-5-10-22/h2-7,9-12,15-19,26,29-31H,8,13-14,20H2,1H3.

What are the key properties of 3-[2-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

3-[2-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 558.64 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 4650852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).