(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione

C23H26N2O4 — CID 7987485

IUPAC(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione
SMILESCOc1ccc(CCN2C(=O)C[C@@H](N3CCc4ccccc4C3)C2=O)cc1OC
InChIInChI=1S/C23H26N2O4/c1-28-20-8-7-16(13-21(20)29-2)9-12-25-22(26)14-19(23(25)27)24-11-10-17-5-3-4-6-18(17)15-24/h3-8,13,19H,9-12,14-15H2,1-2H3/t19-/m1/s1
InChIKeyVNNWNMSFNCYGOL-LJQANCHMSA-N
MW394.47 g/mol
LogP2.43
Rot. Bonds6

About (3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione

(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione (PubChem CID 7987485) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is (3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione
PubChem CID7987485
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione
SMILESCOc1ccc(CCN2C(=O)C[C@@H](N3CCc4ccccc4C3)C2=O)cc1OC
InChIInChI=1S/C23H26N2O4/c1-28-20-8-7-16(13-21(20)29-2)9-12-25-22(26)14-19(23(25)27)24-11-10-17-5-3-4-6-18(17)15-24/h3-8,13,19H,9-12,14-15H2,1-2H3/t19-/m1/s1
InChIKeyVNNWNMSFNCYGOL-LJQANCHMSA-N
XLogP2.43
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2263610
(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione
CID 25345245
(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(1R)-1-phenylethyl]pyrrolidine-2,5-dione
CID 1119999
(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 7083539
(5S)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]imidazolidine-2,4-dione
CID 91638554
(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione
CID 2254425
(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6965558
2-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroisoquinolin-1-one
CID 10859894
(3S)-3-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione
CID 1119989
1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione
CID 17483005
(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-ethylphenyl)pyrrolidine-2,5-dione
CID 950928
(3R,4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroxypyrrolidine-2,5-dione
CID 10870149

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione (CID 7987485) is (3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione is COc1ccc(CCN2C(=O)C[C@@H](N3CCc4ccccc4C3)C2=O)cc1OC.
What is the InChIKey of (3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione?
The InChIKey is VNNWNMSFNCYGOL-LJQANCHMSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-28-20-8-7-16(13-21(20)29-2)9-12-25-22(26)14-19(23(25)27)24-11-10-17-5-3-4-6-18(17)15-24/h3-8,13,19H,9-12,14-15H2,1-2H3/t19-/m1/s1.
What are the key properties of (3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione?
(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione has a molecular weight of 394.47 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 7987485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).