1-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3,3-dimethylpyrrolidine-2,5-dione

C22H22Cl2N2O2 — CID 11509935

IUPAC1-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3,3-dimethylpyrrolidine-2,5-dione
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2ccccc2N2C(=O)CC(C)(C)C2=O)C1
InChIInChI=1S/C22H22Cl2N2O2/c1-22(2)10-20(27)26(21(22)28)19-7-5-4-6-14(19)16-11-25(3)12-17-15(16)8-13(23)9-18(17)24/h4-9,16H,10-12H2,1-3H3
InChIKeyOLGQOTROCUHGKR-UHFFFAOYSA-N
MW417.34 g/mol
LogP4.86
Rot. Bonds2

About 1-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3,3-dimethylpyrrolidine-2,5-dione

1-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3,3-dimethylpyrrolidine-2,5-dione (PubChem CID 11509935) has the molecular formula C22H22Cl2N2O2 and a molecular weight of 417.34 g/mol. Its IUPAC name is 1-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3,3-dimethylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3,3-dimethylpyrrolidine-2,5-dione
PubChem CID11509935
Molecular FormulaC22H22Cl2N2O2
Molecular Weight417.34 g/mol
Exact Mass416.11
IUPAC Name1-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3,3-dimethylpyrrolidine-2,5-dione
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2ccccc2N2C(=O)CC(C)(C)C2=O)C1
InChIInChI=1S/C22H22Cl2N2O2/c1-22(2)10-20(27)26(21(22)28)19-7-5-4-6-14(19)16-11-25(3)12-17-15(16)8-13(23)9-18(17)24/h4-9,16H,10-12H2,1-3H3
InChIKeyOLGQOTROCUHGKR-UHFFFAOYSA-N
XLogP4.86
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3,3-dimethylpyrrolidine-2,5-dione?
The IUPAC name of 1-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3,3-dimethylpyrrolidine-2,5-dione (CID 11509935) is 1-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3,3-dimethylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3,3-dimethylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3,3-dimethylpyrrolidine-2,5-dione is CN1Cc2c(Cl)cc(Cl)cc2C(c2ccccc2N2C(=O)CC(C)(C)C2=O)C1.
What is the InChIKey of 1-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3,3-dimethylpyrrolidine-2,5-dione?
The InChIKey is OLGQOTROCUHGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O2/c1-22(2)10-20(27)26(21(22)28)19-7-5-4-6-14(19)16-11-25(3)12-17-15(16)8-13(23)9-18(17)24/h4-9,16H,10-12H2,1-3H3.
What are the key properties of 1-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3,3-dimethylpyrrolidine-2,5-dione?
1-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3,3-dimethylpyrrolidine-2,5-dione has a molecular weight of 417.34 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3,3-dimethylpyrrolidine-2,5-dione is sourced from PubChem (CID 11509935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).