(3aR,6aR)-5-(2-methoxyphenyl)-3-[2-[(3S)-3-(4-methoxyphenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

C33H28N6O5 — CID 98948686

About (3aR,6aR)-5-(2-methoxyphenyl)-3-[2-[(3S)-3-(4-methoxyphenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

(3aR,6aR)-5-(2-methoxyphenyl)-3-[2-[(3S)-3-(4-methoxyphenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 98948686) has the molecular formula C33H28N6O5 and a molecular weight of 588.62 g/mol. Its IUPAC name is (3aR,6aR)-5-(2-methoxyphenyl)-3-[2-[(3S)-3-(4-methoxyphenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aR,6aR)-5-(2-methoxyphenyl)-3-[2-[(3S)-3-(4-methoxyphenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 98948686
• Molecular Formula: C33H28N6O5
• Molecular Weight: 588.62 g/mol
• Exact Mass: 588.21
• IUPAC Name: (3aR,6aR)-5-(2-methoxyphenyl)-3-[2-[(3S)-3-(4-methoxyphenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: COc1ccc([C@@H]2CC(c3cccc4ccccc34)=NN2C(=O)CN2N=N[C@H]3C(=O)N(c4ccccc4OC)C(=O)[C@@H]32)cc1
• InChI: InChI=1S/C33H28N6O5/c1-43-22-16-14-21(15-17-22)27-18-25(24-11-7-9-20-8-3-4-10-23(20)24)35-39(27)29(40)19-37-31-30(34-36-37)32(41)38(33(31)42)26-12-5-6-13-28(26)44-2/h3-17,27,30-31H,18-19H2,1-2H3/t27-,30+,31+/m0/s1
• InChIKey: WNQDERKSDBUULO-LXLYTFERSA-N
• XLogP: 4.53
• TPSA: 116.47 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.62
LogP ≤ 5	4.53
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,6aR)-5-(2-methoxyphenyl)-3-[2-[(3S)-3-(4-methoxyphenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The IUPAC name of (3aR,6aR)-5-(2-methoxyphenyl)-3-[2-[(3S)-3-(4-methoxyphenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 98948686) is (3aR,6aR)-5-(2-methoxyphenyl)-3-[2-[(3S)-3-(4-methoxyphenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

What is the SMILES notation for (3aR,6aR)-5-(2-methoxyphenyl)-3-[2-[(3S)-3-(4-methoxyphenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The canonical SMILES for (3aR,6aR)-5-(2-methoxyphenyl)-3-[2-[(3S)-3-(4-methoxyphenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is COc1ccc([C@@H]2CC(c3cccc4ccccc34)=NN2C(=O)CN2N=N[C@H]3C(=O)N(c4ccccc4OC)C(=O)[C@@H]32)cc1.

What is the InChIKey of (3aR,6aR)-5-(2-methoxyphenyl)-3-[2-[(3S)-3-(4-methoxyphenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The InChIKey is WNQDERKSDBUULO-LXLYTFERSA-N. The full InChI is InChI=1S/C33H28N6O5/c1-43-22-16-14-21(15-17-22)27-18-25(24-11-7-9-20-8-3-4-10-23(20)24)35-39(27)29(40)19-37-31-30(34-36-37)32(41)38(33(31)42)26-12-5-6-13-28(26)44-2/h3-17,27,30-31H,18-19H2,1-2H3/t27-,30+,31+/m0/s1.

What are the key properties of (3aR,6aR)-5-(2-methoxyphenyl)-3-[2-[(3S)-3-(4-methoxyphenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

(3aR,6aR)-5-(2-methoxyphenyl)-3-[2-[(3S)-3-(4-methoxyphenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 588.62 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aR)-5-(2-methoxyphenyl)-3-[2-[(3S)-3-(4-methoxyphenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 98948686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).