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

C21H20Cl2N2O4 — CID 43832211

IUPAC1-(3,4-dichlorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione
SMILESCOc1cc2c(cc1OC)CN(C1CC(=O)N(c3ccc(Cl)c(Cl)c3)C1=O)CC2
InChIInChI=1S/C21H20Cl2N2O4/c1-28-18-7-12-5-6-24(11-13(12)8-19(18)29-2)17-10-20(26)25(21(17)27)14-3-4-15(22)16(23)9-14/h3-4,7-9,17H,5-6,10-11H2,1-2H3
InChIKeyRCMJHRUZDLEVGD-UHFFFAOYSA-N
MW435.31 g/mol
LogP3.70
Rot. Bonds4

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

1-(3,4-dichlorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione (PubChem CID 43832211) has the molecular formula C21H20Cl2N2O4 and a molecular weight of 435.31 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione
PubChem CID43832211
Molecular FormulaC21H20Cl2N2O4
Molecular Weight435.31 g/mol
Exact Mass434.08
IUPAC Name1-(3,4-dichlorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione
SMILESCOc1cc2c(cc1OC)CN(C1CC(=O)N(c3ccc(Cl)c(Cl)c3)C1=O)CC2
InChIInChI=1S/C21H20Cl2N2O4/c1-28-18-7-12-5-6-24(11-13(12)8-19(18)29-2)17-10-20(26)25(21(17)27)14-3-4-15(22)16(23)9-14/h3-4,7-9,17H,5-6,10-11H2,1-2H3
InChIKeyRCMJHRUZDLEVGD-UHFFFAOYSA-N
XLogP3.70
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.31
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione (CID 43832211) is 1-(3,4-dichlorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione is COc1cc2c(cc1OC)CN(C1CC(=O)N(c3ccc(Cl)c(Cl)c3)C1=O)CC2.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione?
The InChIKey is RCMJHRUZDLEVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O4/c1-28-18-7-12-5-6-24(11-13(12)8-19(18)29-2)17-10-20(26)25(21(17)27)14-3-4-15(22)16(23)9-14/h3-4,7-9,17H,5-6,10-11H2,1-2H3.
What are the key properties of 1-(3,4-dichlorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione?
1-(3,4-dichlorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione has a molecular weight of 435.31 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 43832211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).