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

C29H29N3O6 — CID 98186222

IUPAC(3S,3aR,6aS)-3-(2,3-dimethoxyphenyl)-5-(4-ethoxyphenyl)-1-(4-methylbenzoyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESCCOc1ccc(N2C(=O)[C@@H]3[C@@H](c4cccc(OC)c4OC)NN(C(=O)c4ccc(C)cc4)[C@@H]3C2=O)cc1
InChIInChI=1S/C29H29N3O6/c1-5-38-20-15-13-19(14-16-20)31-28(34)23-24(21-7-6-8-22(36-3)26(21)37-4)30-32(25(23)29(31)35)27(33)18-11-9-17(2)10-12-18/h6-16,23-25,30H,5H2,1-4H3/t23-,24-,25+/m1/s1
InChIKeyAMFVOBVQPAZLTE-SDHSZQHLSA-N
MW515.57 g/mol
LogP3.67
Rot. Bonds7

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

(3S,3aR,6aS)-3-(2,3-dimethoxyphenyl)-5-(4-ethoxyphenyl)-1-(4-methylbenzoyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione (PubChem CID 98186222) has the molecular formula C29H29N3O6 and a molecular weight of 515.57 g/mol. Its IUPAC name is (3S,3aR,6aS)-3-(2,3-dimethoxyphenyl)-5-(4-ethoxyphenyl)-1-(4-methylbenzoyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione.

Molecular Properties

Compound Name(3S,3aR,6aS)-3-(2,3-dimethoxyphenyl)-5-(4-ethoxyphenyl)-1-(4-methylbenzoyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
PubChem CID98186222
Molecular FormulaC29H29N3O6
Molecular Weight515.57 g/mol
Exact Mass515.21
IUPAC Name(3S,3aR,6aS)-3-(2,3-dimethoxyphenyl)-5-(4-ethoxyphenyl)-1-(4-methylbenzoyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESCCOc1ccc(N2C(=O)[C@@H]3[C@@H](c4cccc(OC)c4OC)NN(C(=O)c4ccc(C)cc4)[C@@H]3C2=O)cc1
InChIInChI=1S/C29H29N3O6/c1-5-38-20-15-13-19(14-16-20)31-28(34)23-24(21-7-6-8-22(36-3)26(21)37-4)30-32(25(23)29(31)35)27(33)18-11-9-17(2)10-12-18/h6-16,23-25,30H,5H2,1-4H3/t23-,24-,25+/m1/s1
InChIKeyAMFVOBVQPAZLTE-SDHSZQHLSA-N
XLogP3.67
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aS)-3-(2,3-dimethoxyphenyl)-5-(4-ethoxyphenyl)-1-(4-methylbenzoyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
The IUPAC name of (3S,3aR,6aS)-3-(2,3-dimethoxyphenyl)-5-(4-ethoxyphenyl)-1-(4-methylbenzoyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione (CID 98186222) is (3S,3aR,6aS)-3-(2,3-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 (3S,3aR,6aS)-3-(2,3-dimethoxyphenyl)-5-(4-ethoxyphenyl)-1-(4-methylbenzoyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
The canonical SMILES for (3S,3aR,6aS)-3-(2,3-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](c4cccc(OC)c4OC)NN(C(=O)c4ccc(C)cc4)[C@@H]3C2=O)cc1.
What is the InChIKey of (3S,3aR,6aS)-3-(2,3-dimethoxyphenyl)-5-(4-ethoxyphenyl)-1-(4-methylbenzoyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
The InChIKey is AMFVOBVQPAZLTE-SDHSZQHLSA-N. The full InChI is InChI=1S/C29H29N3O6/c1-5-38-20-15-13-19(14-16-20)31-28(34)23-24(21-7-6-8-22(36-3)26(21)37-4)30-32(25(23)29(31)35)27(33)18-11-9-17(2)10-12-18/h6-16,23-25,30H,5H2,1-4H3/t23-,24-,25+/m1/s1.
What are the key properties of (3S,3aR,6aS)-3-(2,3-dimethoxyphenyl)-5-(4-ethoxyphenyl)-1-(4-methylbenzoyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
(3S,3aR,6aS)-3-(2,3-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 (3S,3aR,6aS)-3-(2,3-dimethoxyphenyl)-5-(4-ethoxyphenyl)-1-(4-methylbenzoyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione is sourced from PubChem (CID 98186222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).