(3aS,6aR)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(3,4-dimethylphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione

C26H31N3O2 — CID 91916045

IUPAC(3aS,6aR)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(3,4-dimethylphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCc1ccc(CN2C[C@@H]3C(=O)N(CCN4CCc5ccccc5C4)C(=O)[C@@H]3C2)cc1C
InChIInChI=1S/C26H31N3O2/c1-18-7-8-20(13-19(18)2)14-28-16-23-24(17-28)26(31)29(25(23)30)12-11-27-10-9-21-5-3-4-6-22(21)15-27/h3-8,13,23-24H,9-12,14-17H2,1-2H3/t23-,24+
InChIKeyPAKXGBZYTBYCCN-PSWAGMNNSA-N
MW417.55 g/mol
LogP2.78
Rot. Bonds5

About (3aS,6aR)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(3,4-dimethylphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione

(3aS,6aR)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(3,4-dimethylphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 91916045) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is (3aS,6aR)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(3,4-dimethylphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aR)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(3,4-dimethylphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID91916045
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name(3aS,6aR)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(3,4-dimethylphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCc1ccc(CN2C[C@@H]3C(=O)N(CCN4CCc5ccccc5C4)C(=O)[C@@H]3C2)cc1C
InChIInChI=1S/C26H31N3O2/c1-18-7-8-20(13-19(18)2)14-28-16-23-24(17-28)26(31)29(25(23)30)12-11-27-10-9-21-5-3-4-6-22(21)15-27/h3-8,13,23-24H,9-12,14-17H2,1-2H3/t23-,24+
InChIKeyPAKXGBZYTBYCCN-PSWAGMNNSA-N
XLogP2.78
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(3,4-dimethylphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (3aS,6aR)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(3,4-dimethylphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (CID 91916045) is (3aS,6aR)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(3,4-dimethylphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (3aS,6aR)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(3,4-dimethylphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (3aS,6aR)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(3,4-dimethylphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is Cc1ccc(CN2C[C@@H]3C(=O)N(CCN4CCc5ccccc5C4)C(=O)[C@@H]3C2)cc1C.
What is the InChIKey of (3aS,6aR)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(3,4-dimethylphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is PAKXGBZYTBYCCN-PSWAGMNNSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-18-7-8-20(13-19(18)2)14-28-16-23-24(17-28)26(31)29(25(23)30)12-11-27-10-9-21-5-3-4-6-22(21)15-27/h3-8,13,23-24H,9-12,14-17H2,1-2H3/t23-,24+.
What are the key properties of (3aS,6aR)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(3,4-dimethylphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
(3aS,6aR)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(3,4-dimethylphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 417.55 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(3,4-dimethylphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 91916045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).