(3R,3aR,6aS)-3-(2,5-dimethoxyphenyl)-5-(4-ethoxyphenyl)-1-(4-methylbenzoyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione

C29H29N3O6 — CID 98186223

About (3R,3aR,6aS)-3-(2,5-dimethoxyphenyl)-5-(4-ethoxyphenyl)-1-(4-methylbenzoyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione

(3R,3aR,6aS)-3-(2,5-dimethoxyphenyl)-5-(4-ethoxyphenyl)-1-(4-methylbenzoyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione (PubChem CID 98186223) has the molecular formula C29H29N3O6 and a molecular weight of 515.57 g/mol. Its IUPAC name is (3R,3aR,6aS)-3-(2,5-dimethoxyphenyl)-5-(4-ethoxyphenyl)-1-(4-methylbenzoyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione.

Molecular Properties

• Compound Name: (3R,3aR,6aS)-3-(2,5-dimethoxyphenyl)-5-(4-ethoxyphenyl)-1-(4-methylbenzoyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
• PubChem CID: 98186223
• Molecular Formula: C29H29N3O6
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.21
• IUPAC Name: (3R,3aR,6aS)-3-(2,5-dimethoxyphenyl)-5-(4-ethoxyphenyl)-1-(4-methylbenzoyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
• SMILES: CCOc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)N(C(=O)c2ccc(C)cc2)N[C@H]3c2cc(OC)ccc2OC)cc1
• InChI: InChI=1S/C29H29N3O6/c1-5-38-20-12-10-19(11-13-20)31-28(34)24-25(22-16-21(36-3)14-15-23(22)37-4)30-32(26(24)29(31)35)27(33)18-8-6-17(2)7-9-18/h6-16,24-26,30H,5H2,1-4H3/t24-,25+,26+/m1/s1
• InChIKey: GRGDDCPETQHNPN-ZNZIZOMTSA-N
• XLogP: 3.67
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aS)-3-(2,5-dimethoxyphenyl)-5-(4-ethoxyphenyl)-1-(4-methylbenzoyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?

The IUPAC name of (3R,3aR,6aS)-3-(2,5-dimethoxyphenyl)-5-(4-ethoxyphenyl)-1-(4-methylbenzoyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione (CID 98186223) is (3R,3aR,6aS)-3-(2,5-dimethoxyphenyl)-5-(4-ethoxyphenyl)-1-(4-methylbenzoyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione.

What is the SMILES notation for (3R,3aR,6aS)-3-(2,5-dimethoxyphenyl)-5-(4-ethoxyphenyl)-1-(4-methylbenzoyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?

The canonical SMILES for (3R,3aR,6aS)-3-(2,5-dimethoxyphenyl)-5-(4-ethoxyphenyl)-1-(4-methylbenzoyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione is CCOc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)N(C(=O)c2ccc(C)cc2)N[C@H]3c2cc(OC)ccc2OC)cc1.

What is the InChIKey of (3R,3aR,6aS)-3-(2,5-dimethoxyphenyl)-5-(4-ethoxyphenyl)-1-(4-methylbenzoyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?

The InChIKey is GRGDDCPETQHNPN-ZNZIZOMTSA-N. The full InChI is InChI=1S/C29H29N3O6/c1-5-38-20-12-10-19(11-13-20)31-28(34)24-25(22-16-21(36-3)14-15-23(22)37-4)30-32(26(24)29(31)35)27(33)18-8-6-17(2)7-9-18/h6-16,24-26,30H,5H2,1-4H3/t24-,25+,26+/m1/s1.

What are the key properties of (3R,3aR,6aS)-3-(2,5-dimethoxyphenyl)-5-(4-ethoxyphenyl)-1-(4-methylbenzoyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?

(3R,3aR,6aS)-3-(2,5-dimethoxyphenyl)-5-(4-ethoxyphenyl)-1-(4-methylbenzoyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione has a molecular weight of 515.57 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6aS)-3-(2,5-dimethoxyphenyl)-5-(4-ethoxyphenyl)-1-(4-methylbenzoyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione is sourced from PubChem (CID 98186223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).