5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3-methyl-1,2-oxazole;hydrochloride

C20H19Cl3N2O — CID 129158209

IUPAC5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3-methyl-1,2-oxazole;hydrochloride
SMILESCc1cc(-c2cccc([C@@H]3CN(C)Cc4c(Cl)cc(Cl)cc43)c2)on1.Cl
InChIInChI=1S/C20H18Cl2N2O.ClH/c1-12-6-20(25-23-12)14-5-3-4-13(7-14)17-10-24(2)11-18-16(17)8-15(21)9-19(18)22;/h3-9,17H,10-11H2,1-2H3;1H/t17-;/m0./s1
InChIKeyHICVGKXMCKRYGC-LMOVPXPDSA-N
MW409.74 g/mol
LogP5.96
Rot. Bonds2

About 5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3-methyl-1,2-oxazole;hydrochloride

5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3-methyl-1,2-oxazole;hydrochloride (PubChem CID 129158209) has the molecular formula C20H19Cl3N2O and a molecular weight of 409.74 g/mol. Its IUPAC name is 5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3-methyl-1,2-oxazole;hydrochloride.

Molecular Properties

Compound Name5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3-methyl-1,2-oxazole;hydrochloride
PubChem CID129158209
Molecular FormulaC20H19Cl3N2O
Molecular Weight409.74 g/mol
Exact Mass408.06
IUPAC Name5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3-methyl-1,2-oxazole;hydrochloride
SMILESCc1cc(-c2cccc([C@@H]3CN(C)Cc4c(Cl)cc(Cl)cc43)c2)on1.Cl
InChIInChI=1S/C20H18Cl2N2O.ClH/c1-12-6-20(25-23-12)14-5-3-4-13(7-14)17-10-24(2)11-18-16(17)8-15(21)9-19(18)22;/h3-9,17H,10-11H2,1-2H3;1H/t17-;/m0./s1
InChIKeyHICVGKXMCKRYGC-LMOVPXPDSA-N
XLogP5.96
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.74
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3-methyl-1,2-oxazole;hydrochloride?
The IUPAC name of 5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3-methyl-1,2-oxazole;hydrochloride (CID 129158209) is 5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3-methyl-1,2-oxazole;hydrochloride.
What is the SMILES notation for 5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3-methyl-1,2-oxazole;hydrochloride?
The canonical SMILES for 5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3-methyl-1,2-oxazole;hydrochloride is Cc1cc(-c2cccc([C@@H]3CN(C)Cc4c(Cl)cc(Cl)cc43)c2)on1.Cl.
What is the InChIKey of 5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3-methyl-1,2-oxazole;hydrochloride?
The InChIKey is HICVGKXMCKRYGC-LMOVPXPDSA-N. The full InChI is InChI=1S/C20H18Cl2N2O.ClH/c1-12-6-20(25-23-12)14-5-3-4-13(7-14)17-10-24(2)11-18-16(17)8-15(21)9-19(18)22;/h3-9,17H,10-11H2,1-2H3;1H/t17-;/m0./s1.
What are the key properties of 5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3-methyl-1,2-oxazole;hydrochloride?
5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3-methyl-1,2-oxazole;hydrochloride has a molecular weight of 409.74 g/mol, XLogP of 5.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3-methyl-1,2-oxazole;hydrochloride is sourced from PubChem (CID 129158209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).