(3aR,6aS)-3-[2-[(3R,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

C38H34N6O5 — CID 129449565

About (3aR,6aS)-3-[2-[(3R,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

(3aR,6aS)-3-[2-[(3R,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 129449565) has the molecular formula C38H34N6O5 and a molecular weight of 654.73 g/mol. Its IUPAC name is (3aR,6aS)-3-[2-[(3R,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aR,6aS)-3-[2-[(3R,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 129449565
• Molecular Formula: C38H34N6O5
• Molecular Weight: 654.73 g/mol
• Exact Mass: 654.26
• IUPAC Name: (3aR,6aS)-3-[2-[(3R,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-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(c5cccc6ccccc56)C(=O)[C@@H]42)[C@H]3c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C38H34N6O5/c1-48-27-17-13-23(14-18-27)21-26-9-5-11-30-33(26)40-44(35(30)25-15-19-28(49-2)20-16-25)32(45)22-42-36-34(39-41-42)37(46)43(38(36)47)31-12-6-8-24-7-3-4-10-29(24)31/h3-4,6-8,10,12-21,30,34-36H,5,9,11,22H2,1-2H3/b26-21-/t30-,34+,35+,36-/m1/s1
• InChIKey: QPBZIPRMOQRBMV-MCHLETIMSA-N
• XLogP: 5.97
• TPSA: 116.47 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.73
LogP ≤ 5	5.97
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,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The IUPAC name of (3aR,6aS)-3-[2-[(3R,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 129449565) is (3aR,6aS)-3-[2-[(3R,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

What is the SMILES notation for (3aR,6aS)-3-[2-[(3R,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The canonical SMILES for (3aR,6aS)-3-[2-[(3R,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-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(c5cccc6ccccc56)C(=O)[C@@H]42)[C@H]3c2ccc(OC)cc2)cc1.

What is the InChIKey of (3aR,6aS)-3-[2-[(3R,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The InChIKey is QPBZIPRMOQRBMV-MCHLETIMSA-N. The full InChI is InChI=1S/C38H34N6O5/c1-48-27-17-13-23(14-18-27)21-26-9-5-11-30-33(26)40-44(35(30)25-15-19-28(49-2)20-16-25)32(45)22-42-36-34(39-41-42)37(46)43(38(36)47)31-12-6-8-24-7-3-4-10-29(24)31/h3-4,6-8,10,12-21,30,34-36H,5,9,11,22H2,1-2H3/b26-21-/t30-,34+,35+,36-/m1/s1.

What are the key properties of (3aR,6aS)-3-[2-[(3R,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

(3aR,6aS)-3-[2-[(3R,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 654.73 g/mol, XLogP of 5.97, 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-[(3R,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-naphthalen-1-yl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 129449565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).