(3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,6-dimethylphenyl)pyrrolidine-2,5-dione

C23H26N2O4 — CID 2492195

IUPAC(3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,6-dimethylphenyl)pyrrolidine-2,5-dione
SMILESCOc1cc2c(cc1OC)CN([C@H]1CC(=O)N(c3c(C)cccc3C)C1=O)CC2
InChIInChI=1S/C23H26N2O4/c1-14-6-5-7-15(2)22(14)25-21(26)12-18(23(25)27)24-9-8-16-10-19(28-3)20(29-4)11-17(16)13-24/h5-7,10-11,18H,8-9,12-13H2,1-4H3/t18-/m0/s1
InChIKeyWMFCAYWWIYVOBN-SFHVURJKSA-N
MW394.47 g/mol
LogP3.01
Rot. Bonds4

About (3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,6-dimethylphenyl)pyrrolidine-2,5-dione

(3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,6-dimethylphenyl)pyrrolidine-2,5-dione (PubChem CID 2492195) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is (3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,6-dimethylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,6-dimethylphenyl)pyrrolidine-2,5-dione
PubChem CID2492195
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name(3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,6-dimethylphenyl)pyrrolidine-2,5-dione
SMILESCOc1cc2c(cc1OC)CN([C@H]1CC(=O)N(c3c(C)cccc3C)C1=O)CC2
InChIInChI=1S/C23H26N2O4/c1-14-6-5-7-15(2)22(14)25-21(26)12-18(23(25)27)24-9-8-16-10-19(28-3)20(29-4)11-17(16)13-24/h5-7,10-11,18H,8-9,12-13H2,1-4H3/t18-/m0/s1
InChIKeyWMFCAYWWIYVOBN-SFHVURJKSA-N
XLogP3.01
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.01
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

(3R)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(3,5-dimethylphenyl)pyrrolidine-2,5-dione
CID 30467723
(3S)-1-(2-chlorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione
CID 30467864
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,5-dione
CID 43832371
1-(3,4-dichlorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione
CID 43832211
(3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methyl-5-nitrophenyl)pyrrolidine-2,5-dione
CID 98299745
(3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-nitrophenyl)pyrrolidine-2,5-dione
CID 30468032
dimethyl 5-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate
CID 43832154
(3R)-1-(1,3-benzodioxol-5-yl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione
CID 98299744
ethyl 4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 43832153
1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione
CID 17483005
(3R)-1-(2,6-dimethylphenyl)-3-morpholin-4-ylpyrrolidine-2,5-dione
CID 2689028
(3S)-3-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-(2,3-dimethylphenyl)pyrrolidine-2,5-dione
CID 11912729

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,6-dimethylphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,6-dimethylphenyl)pyrrolidine-2,5-dione (CID 2492195) is (3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,6-dimethylphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,6-dimethylphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,6-dimethylphenyl)pyrrolidine-2,5-dione is COc1cc2c(cc1OC)CN([C@H]1CC(=O)N(c3c(C)cccc3C)C1=O)CC2.
What is the InChIKey of (3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,6-dimethylphenyl)pyrrolidine-2,5-dione?
The InChIKey is WMFCAYWWIYVOBN-SFHVURJKSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-14-6-5-7-15(2)22(14)25-21(26)12-18(23(25)27)24-9-8-16-10-19(28-3)20(29-4)11-17(16)13-24/h5-7,10-11,18H,8-9,12-13H2,1-4H3/t18-/m0/s1.
What are the key properties of (3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,6-dimethylphenyl)pyrrolidine-2,5-dione?
(3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,6-dimethylphenyl)pyrrolidine-2,5-dione has a molecular weight of 394.47 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,6-dimethylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2492195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).