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

C34H31BrN6O5 — CID 40737561

About (3aR,6aS)-3-[2-[(3S,3aR,7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-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,6aS)-3-[2-[(3S,3aR,7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-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 40737561) has the molecular formula C34H31BrN6O5 and a molecular weight of 683.56 g/mol. Its IUPAC name is (3aR,6aS)-3-[2-[(3S,3aR,7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-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,6aS)-3-[2-[(3S,3aR,7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-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: 40737561
• Molecular Formula: C34H31BrN6O5
• Molecular Weight: 683.56 g/mol
• Exact Mass: 682.15
• IUPAC Name: (3aR,6aS)-3-[2-[(3S,3aR,7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-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: COc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)CN2N=N[C@@H]4C(=O)N(c5cccc(Br)c5)C(=O)[C@@H]42)[C@@H]3c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C34H31BrN6O5/c1-45-25-13-9-20(10-14-25)17-22-5-3-8-27-29(22)37-41(31(27)21-11-15-26(46-2)16-12-21)28(42)19-39-32-30(36-38-39)33(43)40(34(32)44)24-7-4-6-23(35)18-24/h4,6-7,9-18,27,30-32H,3,5,8,19H2,1-2H3/b22-17+/t27-,30-,31+,32+/m0/s1
• InChIKey: DBDDDYUGDPIJEE-UGPJASHDSA-N
• XLogP: 5.58
• TPSA: 116.47 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.56
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-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,6aS)-3-[2-[(3S,3aR,7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-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 40737561) is (3aR,6aS)-3-[2-[(3S,3aR,7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-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,6aS)-3-[2-[(3S,3aR,7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-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,6aS)-3-[2-[(3S,3aR,7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-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 COc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)CN2N=N[C@@H]4C(=O)N(c5cccc(Br)c5)C(=O)[C@@H]42)[C@@H]3c2ccc(OC)cc2)cc1.

What is the InChIKey of (3aR,6aS)-3-[2-[(3S,3aR,7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-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 DBDDDYUGDPIJEE-UGPJASHDSA-N. The full InChI is InChI=1S/C34H31BrN6O5/c1-45-25-13-9-20(10-14-25)17-22-5-3-8-27-29(22)37-41(31(27)21-11-15-26(46-2)16-12-21)28(42)19-39-32-30(36-38-39)33(43)40(34(32)44)24-7-4-6-23(35)18-24/h4,6-7,9-18,27,30-32H,3,5,8,19H2,1-2H3/b22-17+/t27-,30-,31+,32+/m0/s1.

What are the key properties of (3aR,6aS)-3-[2-[(3S,3aR,7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-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,6aS)-3-[2-[(3S,3aR,7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-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 683.56 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aS)-3-[2-[(3S,3aR,7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-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 40737561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).