(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethylphenyl)pyrrolidine-2,5-dione

C21H22N2O2 — CID 888733

IUPAC(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethylphenyl)pyrrolidine-2,5-dione
SMILESCc1ccc(C)c(N2C(=O)C[C@H](N3CCc4ccccc4C3)C2=O)c1
InChIInChI=1S/C21H22N2O2/c1-14-7-8-15(2)18(11-14)23-20(24)12-19(21(23)25)22-10-9-16-5-3-4-6-17(16)13-22/h3-8,11,19H,9-10,12-13H2,1-2H3/t19-/m0/s1
InChIKeyJIWITVPPKVEKGX-IBGZPJMESA-N
MW334.42 g/mol
LogP2.99
Rot. Bonds2

About (3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethylphenyl)pyrrolidine-2,5-dione

(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethylphenyl)pyrrolidine-2,5-dione (PubChem CID 888733) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is (3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethylphenyl)pyrrolidine-2,5-dione
PubChem CID888733
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethylphenyl)pyrrolidine-2,5-dione
SMILESCc1ccc(C)c(N2C(=O)C[C@H](N3CCc4ccccc4C3)C2=O)c1
InChIInChI=1S/C21H22N2O2/c1-14-7-8-15(2)18(11-14)23-20(24)12-19(21(23)25)22-10-9-16-5-3-4-6-17(16)13-22/h3-8,11,19H,9-10,12-13H2,1-2H3/t19-/m0/s1
InChIKeyJIWITVPPKVEKGX-IBGZPJMESA-N
XLogP2.99
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
CID 17462117
1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione
CID 17483005
(3R)-1-(3,5-dichlorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione
CID 2000820
(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-ethylphenyl)pyrrolidine-2,5-dione
CID 950928
(3S)-3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 1113020
(3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methyl-5-nitrophenyl)pyrrolidine-2,5-dione
CID 98299745
5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid
CID 43861099
N-[4-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 1166710
(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 7279287
(3S)-1-(2-chlorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione
CID 30467864
1-(2-methylphenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 43833051
(3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,6-dimethylphenyl)pyrrolidine-2,5-dione
CID 2492195

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethylphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethylphenyl)pyrrolidine-2,5-dione (CID 888733) is (3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethylphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethylphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethylphenyl)pyrrolidine-2,5-dione is Cc1ccc(C)c(N2C(=O)C[C@H](N3CCc4ccccc4C3)C2=O)c1.
What is the InChIKey of (3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethylphenyl)pyrrolidine-2,5-dione?
The InChIKey is JIWITVPPKVEKGX-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22N2O2/c1-14-7-8-15(2)18(11-14)23-20(24)12-19(21(23)25)22-10-9-16-5-3-4-6-17(16)13-22/h3-8,11,19H,9-10,12-13H2,1-2H3/t19-/m0/s1.
What are the key properties of (3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethylphenyl)pyrrolidine-2,5-dione?
(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethylphenyl)pyrrolidine-2,5-dione has a molecular weight of 334.42 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 888733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).