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

C19H17Cl2N3O — CID 129158207

IUPAC3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(-c2cccc([C@@H]3CN(C)Cc4c(Cl)cc(Cl)cc43)c2)no1
InChIInChI=1S/C19H17Cl2N3O/c1-11-22-19(23-25-11)13-5-3-4-12(6-13)16-9-24(2)10-17-15(16)7-14(20)8-18(17)21/h3-8,16H,9-10H2,1-2H3/t16-/m0/s1
InChIKeyMTSBQNYQSBCCKN-INIZCTEOSA-N
MW374.27 g/mol
LogP4.93
Rot. Bonds2

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

3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-5-methyl-1,2,4-oxadiazole (PubChem CID 129158207) has the molecular formula C19H17Cl2N3O and a molecular weight of 374.27 g/mol. Its IUPAC name is 3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-5-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-5-methyl-1,2,4-oxadiazole
PubChem CID129158207
Molecular FormulaC19H17Cl2N3O
Molecular Weight374.27 g/mol
Exact Mass373.07
IUPAC Name3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(-c2cccc([C@@H]3CN(C)Cc4c(Cl)cc(Cl)cc43)c2)no1
InChIInChI=1S/C19H17Cl2N3O/c1-11-22-19(23-25-11)13-5-3-4-12(6-13)16-9-24(2)10-17-15(16)7-14(20)8-18(17)21/h3-8,16H,9-10H2,1-2H3/t16-/m0/s1
InChIKeyMTSBQNYQSBCCKN-INIZCTEOSA-N
XLogP4.93
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.27
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-5-methyl-1,2,4-oxadiazole with MolForge

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Related Compounds

5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3-methyl-1,2-oxazole;hydrochloride
CID 129158209
2-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-1,3-oxazole
CID 129158144
6,8-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline;dihydrochloride
CID 172804184
6-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-N-methylpyrimidin-4-amine
CID 129158110
3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzoic acid
CID 22386852
6,8-dichloro-4-(1H-indazol-6-yl)-2-methyl-3,4-dihydro-1H-isoquinoline
CID 170347631
2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]imidazol-1-yl]ethoxy]ethoxy]ethanamine
CID 129158065
N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylethanamine
CID 91264730
6,8-dichloro-2-methyl-4-[3-(2-methylpiperidin-1-yl)phenyl]-3,4-dihydro-1H-isoquinoline
CID 141072071
2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrazol-1-yl]ethoxy]ethoxy]ethyl carbamate
CID 150225807
(4S)-4-(3-butylsulfonylphenyl)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline
CID 158122777
N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,3-dihydro-1H-imidazole-4-carboxamide
CID 142248514

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-5-methyl-1,2,4-oxadiazole?
The IUPAC name of 3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-5-methyl-1,2,4-oxadiazole (CID 129158207) is 3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-5-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-5-methyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-5-methyl-1,2,4-oxadiazole is Cc1nc(-c2cccc([C@@H]3CN(C)Cc4c(Cl)cc(Cl)cc43)c2)no1.
What is the InChIKey of 3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-5-methyl-1,2,4-oxadiazole?
The InChIKey is MTSBQNYQSBCCKN-INIZCTEOSA-N. The full InChI is InChI=1S/C19H17Cl2N3O/c1-11-22-19(23-25-11)13-5-3-4-12(6-13)16-9-24(2)10-17-15(16)7-14(20)8-18(17)21/h3-8,16H,9-10H2,1-2H3/t16-/m0/s1.
What are the key properties of 3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-5-methyl-1,2,4-oxadiazole?
3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-5-methyl-1,2,4-oxadiazole has a molecular weight of 374.27 g/mol, XLogP of 4.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 129158207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).