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

C22H24N2O2 — CID 91905970

IUPAC(3aR,6aS)-2-[(2-methylphenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCc1ccccc1CN1C[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@@H]2C1
InChIInChI=1S/C22H24N2O2/c1-16-7-5-6-10-18(16)13-23-14-19-20(15-23)22(26)24(21(19)25)12-11-17-8-3-2-4-9-17/h2-10,19-20H,11-15H2,1H3/t19-,20+
InChIKeyFFWOMIMKYZNILZ-BGYRXZFFSA-N
MW348.45 g/mol
LogP2.65
Rot. Bonds5

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

(3aR,6aS)-2-[(2-methylphenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 91905970) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is (3aR,6aS)-2-[(2-methylphenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-2-[(2-methylphenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID91905970
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name(3aR,6aS)-2-[(2-methylphenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCc1ccccc1CN1C[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@@H]2C1
InChIInChI=1S/C22H24N2O2/c1-16-7-5-6-10-18(16)13-23-14-19-20(15-23)22(26)24(21(19)25)12-11-17-8-3-2-4-9-17/h2-10,19-20H,11-15H2,1H3/t19-,20+
InChIKeyFFWOMIMKYZNILZ-BGYRXZFFSA-N
XLogP2.65
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.65
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 (3aR,6aS)-2-[(2-methylphenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (3aR,6aS)-2-[(2-methylphenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (CID 91905970) is (3aR,6aS)-2-[(2-methylphenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (3aR,6aS)-2-[(2-methylphenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (3aR,6aS)-2-[(2-methylphenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is Cc1ccccc1CN1C[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@@H]2C1.
What is the InChIKey of (3aR,6aS)-2-[(2-methylphenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is FFWOMIMKYZNILZ-BGYRXZFFSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-16-7-5-6-10-18(16)13-23-14-19-20(15-23)22(26)24(21(19)25)12-11-17-8-3-2-4-9-17/h2-10,19-20H,11-15H2,1H3/t19-,20+.
What are the key properties of (3aR,6aS)-2-[(2-methylphenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
(3aR,6aS)-2-[(2-methylphenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 348.45 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-[(2-methylphenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 91905970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).