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

C20H20N2O2 — CID 102063324

IUPAC(3S,3aR)-3-methyl-5-(4-methylphenyl)-2-phenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCc1ccc(N2C(=O)C3CN(c4ccccc4)[C@@H](C)[C@@H]3C2=O)cc1
InChIInChI=1S/C20H20N2O2/c1-13-8-10-16(11-9-13)22-19(23)17-12-21(14(2)18(17)20(22)24)15-6-4-3-5-7-15/h3-11,14,17-18H,12H2,1-2H3/t14-,17?,18-/m0/s1
InChIKeyHLJNFVRNVMBKJE-HRWMIKOJSA-N
MW320.39 g/mol
LogP3.01
Rot. Bonds2

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

(3S,3aR)-3-methyl-5-(4-methylphenyl)-2-phenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 102063324) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is (3S,3aR)-3-methyl-5-(4-methylphenyl)-2-phenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3S,3aR)-3-methyl-5-(4-methylphenyl)-2-phenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID102063324
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name(3S,3aR)-3-methyl-5-(4-methylphenyl)-2-phenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCc1ccc(N2C(=O)C3CN(c4ccccc4)[C@@H](C)[C@@H]3C2=O)cc1
InChIInChI=1S/C20H20N2O2/c1-13-8-10-16(11-9-13)22-19(23)17-12-21(14(2)18(17)20(22)24)15-6-4-3-5-7-15/h3-11,14,17-18H,12H2,1-2H3/t14-,17?,18-/m0/s1
InChIKeyHLJNFVRNVMBKJE-HRWMIKOJSA-N
XLogP3.01
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-3-methyl-5-(4-methylphenyl)-2-phenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (3S,3aR)-3-methyl-5-(4-methylphenyl)-2-phenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (CID 102063324) is (3S,3aR)-3-methyl-5-(4-methylphenyl)-2-phenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (3S,3aR)-3-methyl-5-(4-methylphenyl)-2-phenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (3S,3aR)-3-methyl-5-(4-methylphenyl)-2-phenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is Cc1ccc(N2C(=O)C3CN(c4ccccc4)[C@@H](C)[C@@H]3C2=O)cc1.
What is the InChIKey of (3S,3aR)-3-methyl-5-(4-methylphenyl)-2-phenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is HLJNFVRNVMBKJE-HRWMIKOJSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-13-8-10-16(11-9-13)22-19(23)17-12-21(14(2)18(17)20(22)24)15-6-4-3-5-7-15/h3-11,14,17-18H,12H2,1-2H3/t14-,17?,18-/m0/s1.
What are the key properties of (3S,3aR)-3-methyl-5-(4-methylphenyl)-2-phenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
(3S,3aR)-3-methyl-5-(4-methylphenyl)-2-phenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 320.39 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR)-3-methyl-5-(4-methylphenyl)-2-phenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 102063324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).