1-[2-[(4R)-8-bromo-6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrrolidine-2,5-dione;hydrochloride

C20H19BrCl2N2O2 — CID 162337069

IUPAC1-[2-[(4R)-8-bromo-6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrrolidine-2,5-dione;hydrochloride
SMILESCN1Cc2c(Br)cc(Cl)cc2[C@H](c2ccccc2N2C(=O)CCC2=O)C1.Cl
InChIInChI=1S/C20H18BrClN2O2.ClH/c1-23-10-15(14-8-12(22)9-17(21)16(14)11-23)13-4-2-3-5-18(13)24-19(25)6-7-20(24)26;/h2-5,8-9,15H,6-7,10-11H2,1H3;1H/t15-;/m0./s1
InChIKeyNMPMRFYWHMMTML-RSAXXLAASA-N
MW470.19 g/mol
LogP4.76
Rot. Bonds2

About 1-[2-[(4R)-8-bromo-6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrrolidine-2,5-dione;hydrochloride

1-[2-[(4R)-8-bromo-6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrrolidine-2,5-dione;hydrochloride (PubChem CID 162337069) has the molecular formula C20H19BrCl2N2O2 and a molecular weight of 470.19 g/mol. Its IUPAC name is 1-[2-[(4R)-8-bromo-6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrrolidine-2,5-dione;hydrochloride.

Molecular Properties

Compound Name1-[2-[(4R)-8-bromo-6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrrolidine-2,5-dione;hydrochloride
PubChem CID162337069
Molecular FormulaC20H19BrCl2N2O2
Molecular Weight470.19 g/mol
Exact Mass468.00
IUPAC Name1-[2-[(4R)-8-bromo-6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrrolidine-2,5-dione;hydrochloride
SMILESCN1Cc2c(Br)cc(Cl)cc2[C@H](c2ccccc2N2C(=O)CCC2=O)C1.Cl
InChIInChI=1S/C20H18BrClN2O2.ClH/c1-23-10-15(14-8-12(22)9-17(21)16(14)11-23)13-4-2-3-5-18(13)24-19(25)6-7-20(24)26;/h2-5,8-9,15H,6-7,10-11H2,1H3;1H/t15-;/m0./s1
InChIKeyNMPMRFYWHMMTML-RSAXXLAASA-N
XLogP4.76
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.19
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]pyrrolidine-2,5-dione;hydrochloride
CID 66865360
1-[2-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrrolidine-2,5-dione
CID 11689628
1-[2-[(4R)-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrrolidine-2,5-dione
CID 11565973
1-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]pyrrolidin-2-one
CID 66864800
3-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1H-imidazol-2-one
CID 66865105
3-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-4-hydroxy-1-methylimidazol-2-one
CID 91052953
3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-1-methylimidazolidine-2,4-dione
CID 11640556
3-[2-(6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylimidazolidine-2,4-dione
CID 66864824
6,8-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline;dihydrochloride
CID 172804184
2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonyl chloride
CID 89088125
5-(8-bromo-6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylphenol
CID 135207424
(4R)-6,8-dichloro-4-[2-(3,3-dimethyl-2H-pyrrol-1-yl)phenyl]-2-methyl-3,4-dihydro-1H-isoquinoline
CID 141156113

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4R)-8-bromo-6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrrolidine-2,5-dione;hydrochloride?
The IUPAC name of 1-[2-[(4R)-8-bromo-6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrrolidine-2,5-dione;hydrochloride (CID 162337069) is 1-[2-[(4R)-8-bromo-6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrrolidine-2,5-dione;hydrochloride.
What is the SMILES notation for 1-[2-[(4R)-8-bromo-6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrrolidine-2,5-dione;hydrochloride?
The canonical SMILES for 1-[2-[(4R)-8-bromo-6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrrolidine-2,5-dione;hydrochloride is CN1Cc2c(Br)cc(Cl)cc2[C@H](c2ccccc2N2C(=O)CCC2=O)C1.Cl.
What is the InChIKey of 1-[2-[(4R)-8-bromo-6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrrolidine-2,5-dione;hydrochloride?
The InChIKey is NMPMRFYWHMMTML-RSAXXLAASA-N. The full InChI is InChI=1S/C20H18BrClN2O2.ClH/c1-23-10-15(14-8-12(22)9-17(21)16(14)11-23)13-4-2-3-5-18(13)24-19(25)6-7-20(24)26;/h2-5,8-9,15H,6-7,10-11H2,1H3;1H/t15-;/m0./s1.
What are the key properties of 1-[2-[(4R)-8-bromo-6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrrolidine-2,5-dione;hydrochloride?
1-[2-[(4R)-8-bromo-6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrrolidine-2,5-dione;hydrochloride has a molecular weight of 470.19 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4R)-8-bromo-6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrrolidine-2,5-dione;hydrochloride is sourced from PubChem (CID 162337069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).