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

C21H22N2O2 — CID 950928

IUPAC(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-ethylphenyl)pyrrolidine-2,5-dione
SMILESCCc1ccc(N2C(=O)C[C@H](N3CCc4ccccc4C3)C2=O)cc1
InChIInChI=1S/C21H22N2O2/c1-2-15-7-9-18(10-8-15)23-20(24)13-19(21(23)25)22-12-11-16-5-3-4-6-17(16)14-22/h3-10,19H,2,11-14H2,1H3/t19-/m0/s1
InChIKeyGXEJUDIEXRNQGY-IBGZPJMESA-N
MW334.42 g/mol
LogP2.94
Rot. Bonds3

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

(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-ethylphenyl)pyrrolidine-2,5-dione (PubChem CID 950928) 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-(4-ethylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-ethylphenyl)pyrrolidine-2,5-dione
PubChem CID950928
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-ethylphenyl)pyrrolidine-2,5-dione
SMILESCCc1ccc(N2C(=O)C[C@H](N3CCc4ccccc4C3)C2=O)cc1
InChIInChI=1S/C21H22N2O2/c1-2-15-7-9-18(10-8-15)23-20(24)13-19(21(23)25)22-12-11-16-5-3-4-6-17(16)14-22/h3-10,19H,2,11-14H2,1H3/t19-/m0/s1
InChIKeyGXEJUDIEXRNQGY-IBGZPJMESA-N
XLogP2.94
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.94
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

2-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 43861092
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
(3R)-1-(3,5-dichlorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione
CID 2000820
5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid
CID 43861099
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
CID 17462117
(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethylphenyl)pyrrolidine-2,5-dione
CID 888733
1-(4-ethylphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 43844144
1-[(3R)-1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxamide
CID 795385
1-[1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid;hydrochloride
CID 163326031
ethyl 4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 43832153
ethyl 1-[(3S)-1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 27777482

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-ethylphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-ethylphenyl)pyrrolidine-2,5-dione (CID 950928) is (3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-ethylphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-ethylphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-ethylphenyl)pyrrolidine-2,5-dione is CCc1ccc(N2C(=O)C[C@H](N3CCc4ccccc4C3)C2=O)cc1.
What is the InChIKey of (3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-ethylphenyl)pyrrolidine-2,5-dione?
The InChIKey is GXEJUDIEXRNQGY-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22N2O2/c1-2-15-7-9-18(10-8-15)23-20(24)13-19(21(23)25)22-12-11-16-5-3-4-6-17(16)14-22/h3-10,19H,2,11-14H2,1H3/t19-/m0/s1.
What are the key properties of (3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-ethylphenyl)pyrrolidine-2,5-dione?
(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-ethylphenyl)pyrrolidine-2,5-dione has a molecular weight of 334.42 g/mol, XLogP of 2.94, 3 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-(4-ethylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 950928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).