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

C34H31BrN6O3 — CID 99691060

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

(3aR,6aS)-3-[2-[(3S,3aS,7Z)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-bromophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 99691060) has the molecular formula C34H31BrN6O3 and a molecular weight of 651.57 g/mol. Its IUPAC name is (3aR,6aS)-3-[2-[(3S,3aS,7Z)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-bromophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aR,6aS)-3-[2-[(3S,3aS,7Z)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-bromophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 99691060
• Molecular Formula: C34H31BrN6O3
• Molecular Weight: 651.57 g/mol
• Exact Mass: 650.16
• IUPAC Name: (3aR,6aS)-3-[2-[(3S,3aS,7Z)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-bromophenyl)-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(c5ccc(Br)cc5)C(=O)[C@@H]42)[C@@H]3c2ccc(C)cc2)cc1
• InChI: InChI=1S/C34H31BrN6O3/c1-20-6-10-22(11-7-20)18-24-4-3-5-27-29(24)37-41(31(27)23-12-8-21(2)9-13-23)28(42)19-39-32-30(36-38-39)33(43)40(34(32)44)26-16-14-25(35)15-17-26/h6-18,27,30-32H,3-5,19H2,1-2H3/b24-18-/t27-,30+,31-,32-/m1/s1
• InChIKey: RHZJYCOOEGPZDZ-IHMXTMLESA-N
• XLogP: 6.18
• TPSA: 98.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.57
LogP ≤ 5	6.18
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,3aS,7Z)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-bromophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The IUPAC name of (3aR,6aS)-3-[2-[(3S,3aS,7Z)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-bromophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 99691060) is (3aR,6aS)-3-[2-[(3S,3aS,7Z)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-bromophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

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

The canonical SMILES for (3aR,6aS)-3-[2-[(3S,3aS,7Z)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-bromophenyl)-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(c5ccc(Br)cc5)C(=O)[C@@H]42)[C@@H]3c2ccc(C)cc2)cc1.

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

The InChIKey is RHZJYCOOEGPZDZ-IHMXTMLESA-N. The full InChI is InChI=1S/C34H31BrN6O3/c1-20-6-10-22(11-7-20)18-24-4-3-5-27-29(24)37-41(31(27)23-12-8-21(2)9-13-23)28(42)19-39-32-30(36-38-39)33(43)40(34(32)44)26-16-14-25(35)15-17-26/h6-18,27,30-32H,3-5,19H2,1-2H3/b24-18-/t27-,30+,31-,32-/m1/s1.

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

(3aR,6aS)-3-[2-[(3S,3aS,7Z)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-bromophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 651.57 g/mol, XLogP of 6.18, 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,3aS,7Z)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-bromophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 99691060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).