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

C21H21ClN2O4 — CID 30467864

IUPAC(3S)-1-(2-chlorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione
SMILESCOc1cc2c(cc1OC)CN([C@H]1CC(=O)N(c3ccccc3Cl)C1=O)CC2
InChIInChI=1S/C21H21ClN2O4/c1-27-18-9-13-7-8-23(12-14(13)10-19(18)28-2)17-11-20(25)24(21(17)26)16-6-4-3-5-15(16)22/h3-6,9-10,17H,7-8,11-12H2,1-2H3/t17-/m0/s1
InChIKeyOZZIOPVQXZCRGT-KRWDZBQOSA-N
MW400.86 g/mol
LogP3.05
Rot. Bonds4

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

(3S)-1-(2-chlorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione (PubChem CID 30467864) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is (3S)-1-(2-chlorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(2-chlorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione
PubChem CID30467864
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Name(3S)-1-(2-chlorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione
SMILESCOc1cc2c(cc1OC)CN([C@H]1CC(=O)N(c3ccccc3Cl)C1=O)CC2
InChIInChI=1S/C21H21ClN2O4/c1-27-18-9-13-7-8-23(12-14(13)10-19(18)28-2)17-11-20(25)24(21(17)26)16-6-4-3-5-15(16)22/h3-6,9-10,17H,7-8,11-12H2,1-2H3/t17-/m0/s1
InChIKeyOZZIOPVQXZCRGT-KRWDZBQOSA-N
XLogP3.05
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 53.05
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)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-nitrophenyl)pyrrolidine-2,5-dione
CID 30468032
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-(2,6-dimethylphenyl)pyrrolidine-2,5-dione
CID 2492195
1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione
CID 17483005
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,5-dione
CID 43832371
(3R)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(3,5-dimethylphenyl)pyrrolidine-2,5-dione
CID 30467723
(3R)-1-(1,3-benzodioxol-5-yl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione
CID 98299744
(3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methyl-5-nitrophenyl)pyrrolidine-2,5-dione
CID 98299745
dimethyl 5-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate
CID 43832154
1-(2-methoxyphenyl)-3-pyrrolidin-1-ylpyrrolidine-2,5-dione
CID 13220404
ethyl 4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 43832153
(3R)-1-(5-chloro-2-methoxyphenyl)-3-(2,3-dihydroindol-1-yl)pyrrolidine-2,5-dione
CID 1078959

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-chlorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(2-chlorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione (CID 30467864) is (3S)-1-(2-chlorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(2-chlorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(2-chlorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione is COc1cc2c(cc1OC)CN([C@H]1CC(=O)N(c3ccccc3Cl)C1=O)CC2.
What is the InChIKey of (3S)-1-(2-chlorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione?
The InChIKey is OZZIOPVQXZCRGT-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-27-18-9-13-7-8-23(12-14(13)10-19(18)28-2)17-11-20(25)24(21(17)26)16-6-4-3-5-15(16)22/h3-6,9-10,17H,7-8,11-12H2,1-2H3/t17-/m0/s1.
What are the key properties of (3S)-1-(2-chlorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione?
(3S)-1-(2-chlorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione has a molecular weight of 400.86 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-chlorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 30467864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).