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

C36H35ClN6O5 — CID 99655601

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

(3aR,6aS)-3-[2-[(3R,3aR,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 99655601) has the molecular formula C36H35ClN6O5 and a molecular weight of 667.17 g/mol. Its IUPAC name is (3aR,6aS)-3-[2-[(3R,3aR,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aR,6aS)-3-[2-[(3R,3aR,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 99655601
• Molecular Formula: C36H35ClN6O5
• Molecular Weight: 667.17 g/mol
• Exact Mass: 666.24
• IUPAC Name: (3aR,6aS)-3-[2-[(3R,3aR,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: CCOc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)CN2N=N[C@@H]4C(=O)N(c5ccc(Cl)cc5)C(=O)[C@@H]42)[C@H]3c2ccc(OCC)cc2)cc1
• InChI: InChI=1S/C36H35ClN6O5/c1-3-47-27-16-8-22(9-17-27)20-24-6-5-7-29-31(24)39-43(33(29)23-10-18-28(19-11-23)48-4-2)30(44)21-41-34-32(38-40-41)35(45)42(36(34)46)26-14-12-25(37)13-15-26/h8-20,29,32-34H,3-7,21H2,1-2H3/b24-20+/t29-,32-,33-,34+/m0/s1
• InChIKey: WPTYMXHTJZFTSP-JXVIXCOISA-N
• XLogP: 6.25
• TPSA: 116.47 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.17
LogP ≤ 5	6.25
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-[(3R,3aR,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The IUPAC name of (3aR,6aS)-3-[2-[(3R,3aR,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 99655601) is (3aR,6aS)-3-[2-[(3R,3aR,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

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

The canonical SMILES for (3aR,6aS)-3-[2-[(3R,3aR,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is CCOc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)CN2N=N[C@@H]4C(=O)N(c5ccc(Cl)cc5)C(=O)[C@@H]42)[C@H]3c2ccc(OCC)cc2)cc1.

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

The InChIKey is WPTYMXHTJZFTSP-JXVIXCOISA-N. The full InChI is InChI=1S/C36H35ClN6O5/c1-3-47-27-16-8-22(9-17-27)20-24-6-5-7-29-31(24)39-43(33(29)23-10-18-28(19-11-23)48-4-2)30(44)21-41-34-32(38-40-41)35(45)42(36(34)46)26-14-12-25(37)13-15-26/h8-20,29,32-34H,3-7,21H2,1-2H3/b24-20+/t29-,32-,33-,34+/m0/s1.

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

(3aR,6aS)-3-[2-[(3R,3aR,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 667.17 g/mol, XLogP of 6.25, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aS)-3-[2-[(3R,3aR,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 99655601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).