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

C32H27BrN6O3 — CID 99726623

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

(3aR,6aR)-3-[2-[(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(3-bromophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 99726623) has the molecular formula C32H27BrN6O3 and a molecular weight of 623.51 g/mol. Its IUPAC name is (3aR,6aR)-3-[2-[(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(3-bromophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aR,6aR)-3-[2-[(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(3-bromophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 99726623
• Molecular Formula: C32H27BrN6O3
• Molecular Weight: 623.51 g/mol
• Exact Mass: 622.13
• IUPAC Name: (3aR,6aR)-3-[2-[(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(3-bromophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: O=C1[C@@H]2N=NN(CC(=O)N3N=C4/C(=C\c5ccccc5)CCC[C@@H]4[C@@H]3c3ccccc3)[C@H]2C(=O)N1c1cccc(Br)c1
• InChI: InChI=1S/C32H27BrN6O3/c33-23-14-8-15-24(18-23)38-31(41)28-30(32(38)42)37(36-34-28)19-26(40)39-29(21-11-5-2-6-12-21)25-16-7-13-22(27(25)35-39)17-20-9-3-1-4-10-20/h1-6,8-12,14-15,17-18,25,28-30H,7,13,16,19H2/b22-17-/t25-,28+,29-,30+/m0/s1
• InChIKey: ZTZQBWCQGCBWND-VNHPXKGMSA-N
• XLogP: 5.57
• 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	623.51
LogP ≤ 5	5.57
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,6aR)-3-[2-[(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(3-bromophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The IUPAC name of (3aR,6aR)-3-[2-[(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(3-bromophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 99726623) is (3aR,6aR)-3-[2-[(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(3-bromophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

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

The canonical SMILES for (3aR,6aR)-3-[2-[(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(3-bromophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is O=C1[C@@H]2N=NN(CC(=O)N3N=C4/C(=C\c5ccccc5)CCC[C@@H]4[C@@H]3c3ccccc3)[C@H]2C(=O)N1c1cccc(Br)c1.

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

The InChIKey is ZTZQBWCQGCBWND-VNHPXKGMSA-N. The full InChI is InChI=1S/C32H27BrN6O3/c33-23-14-8-15-24(18-23)38-31(41)28-30(32(38)42)37(36-34-28)19-26(40)39-29(21-11-5-2-6-12-21)25-16-7-13-22(27(25)35-39)17-20-9-3-1-4-10-20/h1-6,8-12,14-15,17-18,25,28-30H,7,13,16,19H2/b22-17-/t25-,28+,29-,30+/m0/s1.

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

(3aR,6aR)-3-[2-[(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(3-bromophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 623.51 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aR)-3-[2-[(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(3-bromophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 99726623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).