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

C34H32N6O3 — CID 1233757

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

(3aR,6aS)-3-[2-[(3S,3aR,7E)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 1233757) has the molecular formula C34H32N6O3 and a molecular weight of 572.67 g/mol. Its IUPAC name is (3aR,6aS)-3-[2-[(3S,3aR,7E)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aR,6aS)-3-[2-[(3S,3aR,7E)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 1233757
• Molecular Formula: C34H32N6O3
• Molecular Weight: 572.67 g/mol
• Exact Mass: 572.25
• IUPAC Name: (3aR,6aS)-3-[2-[(3S,3aR,7E)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: Cc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)CN2N=N[C@@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]42)[C@@H]3c2ccc(C)cc2)cc1
• InChI: InChI=1S/C34H32N6O3/c1-21-11-15-23(16-12-21)19-25-7-6-10-27-29(25)36-40(31(27)24-17-13-22(2)14-18-24)28(41)20-38-32-30(35-37-38)33(42)39(34(32)43)26-8-4-3-5-9-26/h3-5,8-9,11-19,27,30-32H,6-7,10,20H2,1-2H3/b25-19+/t27-,30-,31+,32+/m0/s1
• InChIKey: UPBIQAQEPCAFKF-WMEKMRRZSA-N
• XLogP: 5.42
• TPSA: 98.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.67
LogP ≤ 5	5.42
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 (3aR,6aS)-3-[2-[(3S,3aR,7E)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The IUPAC name of (3aR,6aS)-3-[2-[(3S,3aR,7E)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 1233757) is (3aR,6aS)-3-[2-[(3S,3aR,7E)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

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

The canonical SMILES for (3aR,6aS)-3-[2-[(3S,3aR,7E)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is Cc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)CN2N=N[C@@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]42)[C@@H]3c2ccc(C)cc2)cc1.

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

The InChIKey is UPBIQAQEPCAFKF-WMEKMRRZSA-N. The full InChI is InChI=1S/C34H32N6O3/c1-21-11-15-23(16-12-21)19-25-7-6-10-27-29(25)36-40(31(27)24-17-13-22(2)14-18-24)28(41)20-38-32-30(35-37-38)33(42)39(34(32)43)26-8-4-3-5-9-26/h3-5,8-9,11-19,27,30-32H,6-7,10,20H2,1-2H3/b25-19+/t27-,30-,31+,32+/m0/s1.

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

(3aR,6aS)-3-[2-[(3S,3aR,7E)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 572.67 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aS)-3-[2-[(3S,3aR,7E)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 1233757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).