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

C22H22N2O4 — CID 91905990

IUPAC(3aS,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCc1ccc(CN2C[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@@H]3C2)cc1
InChIInChI=1S/C22H22N2O4/c1-14-2-4-15(5-3-14)9-23-11-17-18(12-23)22(26)24(21(17)25)10-16-6-7-19-20(8-16)28-13-27-19/h2-8,17-18H,9-13H2,1H3/t17-,18+
InChIKeyYEESJEMRECGRPS-HDICACEKSA-N
MW378.43 g/mol
LogP2.34
Rot. Bonds4

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

(3aS,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 91905990) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is (3aS,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID91905990
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name(3aS,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCc1ccc(CN2C[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@@H]3C2)cc1
InChIInChI=1S/C22H22N2O4/c1-14-2-4-15(5-3-14)9-23-11-17-18(12-23)22(26)24(21(17)25)10-16-6-7-19-20(8-16)28-13-27-19/h2-8,17-18H,9-13H2,1H3/t17-,18+
InChIKeyYEESJEMRECGRPS-HDICACEKSA-N
XLogP2.34
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (3aS,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (CID 91905990) is (3aS,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (3aS,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (3aS,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is Cc1ccc(CN2C[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@@H]3C2)cc1.
What is the InChIKey of (3aS,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is YEESJEMRECGRPS-HDICACEKSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-14-2-4-15(5-3-14)9-23-11-17-18(12-23)22(26)24(21(17)25)10-16-6-7-19-20(8-16)28-13-27-19/h2-8,17-18H,9-13H2,1H3/t17-,18+.
What are the key properties of (3aS,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
(3aS,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 378.43 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 91905990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).