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

C35H34N6O5 — CID 98310494

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

(3aS,6aS)-3-[2-[(3S,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 98310494) has the molecular formula C35H34N6O5 and a molecular weight of 618.69 g/mol. Its IUPAC name is (3aS,6aS)-3-[2-[(3S,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aS,6aS)-3-[2-[(3S,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 98310494
• Molecular Formula: C35H34N6O5
• Molecular Weight: 618.69 g/mol
• Exact Mass: 618.26
• IUPAC Name: (3aS,6aS)-3-[2-[(3S,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-methylphenyl)-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(c5ccc(C)cc5)C(=O)[C@H]42)[C@@H]3c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C35H34N6O5/c1-21-7-13-25(14-8-21)40-34(43)31-33(35(40)44)39(38-36-31)20-29(42)41-32(23-11-17-27(46-3)18-12-23)28-6-4-5-24(30(28)37-41)19-22-9-15-26(45-2)16-10-22/h7-19,28,31-33H,4-6,20H2,1-3H3/b24-19-/t28-,31+,32-,33+/m1/s1
• InChIKey: QDRYKRDNTJOFME-IPSFDSDUSA-N
• XLogP: 5.13
• 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	618.69
LogP ≤ 5	5.13
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 (3aS,6aS)-3-[2-[(3S,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The IUPAC name of (3aS,6aS)-3-[2-[(3S,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 98310494) is (3aS,6aS)-3-[2-[(3S,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

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

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

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

The InChIKey is QDRYKRDNTJOFME-IPSFDSDUSA-N. The full InChI is InChI=1S/C35H34N6O5/c1-21-7-13-25(14-8-21)40-34(43)31-33(35(40)44)39(38-36-31)20-29(42)41-32(23-11-17-27(46-3)18-12-23)28-6-4-5-24(30(28)37-41)19-22-9-15-26(45-2)16-10-22/h7-19,28,31-33H,4-6,20H2,1-3H3/b24-19-/t28-,31+,32-,33+/m1/s1.

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

(3aS,6aS)-3-[2-[(3S,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 618.69 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aS)-3-[2-[(3S,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 98310494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).