(3aR,6aS)-5-(2-methoxyethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione

C19H26N2O6 — CID 91905947

IUPAC(3aR,6aS)-5-(2-methoxyethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCOCCN1C(=O)[C@H]2CN(Cc3cc(OC)c(OC)c(OC)c3)C[C@H]2C1=O
InChIInChI=1S/C19H26N2O6/c1-24-6-5-21-18(22)13-10-20(11-14(13)19(21)23)9-12-7-15(25-2)17(27-4)16(8-12)26-3/h7-8,13-14H,5-6,9-11H2,1-4H3/t13-,14+
InChIKeyAIDRGZYIDVTXFN-OKILXGFUSA-N
MW378.43 g/mol
LogP0.78
Rot. Bonds8

About (3aR,6aS)-5-(2-methoxyethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione

(3aR,6aS)-5-(2-methoxyethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 91905947) has the molecular formula C19H26N2O6 and a molecular weight of 378.43 g/mol. Its IUPAC name is (3aR,6aS)-5-(2-methoxyethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-5-(2-methoxyethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID91905947
Molecular FormulaC19H26N2O6
Molecular Weight378.43 g/mol
Exact Mass378.18
IUPAC Name(3aR,6aS)-5-(2-methoxyethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCOCCN1C(=O)[C@H]2CN(Cc3cc(OC)c(OC)c(OC)c3)C[C@H]2C1=O
InChIInChI=1S/C19H26N2O6/c1-24-6-5-21-18(22)13-10-20(11-14(13)19(21)23)9-12-7-15(25-2)17(27-4)16(8-12)26-3/h7-8,13-14H,5-6,9-11H2,1-4H3/t13-,14+
InChIKeyAIDRGZYIDVTXFN-OKILXGFUSA-N
XLogP0.78
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 50.78
H-Bond Donors ≤ 50
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 (3aR,6aS)-5-(2-methoxyethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (3aR,6aS)-5-(2-methoxyethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (CID 91905947) is (3aR,6aS)-5-(2-methoxyethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (3aR,6aS)-5-(2-methoxyethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (3aR,6aS)-5-(2-methoxyethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is COCCN1C(=O)[C@H]2CN(Cc3cc(OC)c(OC)c(OC)c3)C[C@H]2C1=O.
What is the InChIKey of (3aR,6aS)-5-(2-methoxyethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is AIDRGZYIDVTXFN-OKILXGFUSA-N. The full InChI is InChI=1S/C19H26N2O6/c1-24-6-5-21-18(22)13-10-20(11-14(13)19(21)23)9-12-7-15(25-2)17(27-4)16(8-12)26-3/h7-8,13-14H,5-6,9-11H2,1-4H3/t13-,14+.
What are the key properties of (3aR,6aS)-5-(2-methoxyethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
(3aR,6aS)-5-(2-methoxyethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 378.43 g/mol, XLogP of 0.78, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-(2-methoxyethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 91905947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).