[2-(aminomethyl)-1,3-thiazol-4-yl]-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride

C16H20ClN3O4S — CID 119694127

IUPAC[2-(aminomethyl)-1,3-thiazol-4-yl]-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride
SMILESCOc1ccc(OC)c2c1CN(C(=O)c1csc(CN)n1)CC2O.Cl
InChIInChI=1S/C16H19N3O4S.ClH/c1-22-12-3-4-13(23-2)15-9(12)6-19(7-11(15)20)16(21)10-8-24-14(5-17)18-10;/h3-4,8,11,20H,5-7,17H2,1-2H3;1H
InChIKeyLYRSOGGYPMDZOI-UHFFFAOYSA-N
MW385.87 g/mol
LogP1.73
Rot. Bonds4

About [2-(aminomethyl)-1,3-thiazol-4-yl]-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride

[2-(aminomethyl)-1,3-thiazol-4-yl]-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride (PubChem CID 119694127) has the molecular formula C16H20ClN3O4S and a molecular weight of 385.87 g/mol. Its IUPAC name is [2-(aminomethyl)-1,3-thiazol-4-yl]-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[2-(aminomethyl)-1,3-thiazol-4-yl]-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride
PubChem CID119694127
Molecular FormulaC16H20ClN3O4S
Molecular Weight385.87 g/mol
Exact Mass385.09
IUPAC Name[2-(aminomethyl)-1,3-thiazol-4-yl]-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride
SMILESCOc1ccc(OC)c2c1CN(C(=O)c1csc(CN)n1)CC2O.Cl
InChIInChI=1S/C16H19N3O4S.ClH/c1-22-12-3-4-13(23-2)15-9(12)6-19(7-11(15)20)16(21)10-8-24-14(5-17)18-10;/h3-4,8,11,20H,5-7,17H2,1-2H3;1H
InChIKeyLYRSOGGYPMDZOI-UHFFFAOYSA-N
XLogP1.73
TPSA97.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.87
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride
CID 120618805
3-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 119273694
[2-(aminomethyl)-1,3-thiazol-4-yl]-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 107220790
4-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;hydrochloride
CID 119273717
2-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one
CID 119273712
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119834189
4-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one
CID 120559396
2-(4-aminophenyl)-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride
CID 119694097
1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119694123
(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(2-methylpropyl)phenyl]methanone
CID 86912836
[2-(aminomethyl)-1,3-thiazol-4-yl]-(3-methoxypyrrolidin-1-yl)methanone
CID 103532978
2-(4-aminophenyl)-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 119694098

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-1,3-thiazol-4-yl]-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride?
The IUPAC name of [2-(aminomethyl)-1,3-thiazol-4-yl]-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride (CID 119694127) is [2-(aminomethyl)-1,3-thiazol-4-yl]-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride.
What is the SMILES notation for [2-(aminomethyl)-1,3-thiazol-4-yl]-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride?
The canonical SMILES for [2-(aminomethyl)-1,3-thiazol-4-yl]-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride is COc1ccc(OC)c2c1CN(C(=O)c1csc(CN)n1)CC2O.Cl.
What is the InChIKey of [2-(aminomethyl)-1,3-thiazol-4-yl]-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride?
The InChIKey is LYRSOGGYPMDZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S.ClH/c1-22-12-3-4-13(23-2)15-9(12)6-19(7-11(15)20)16(21)10-8-24-14(5-17)18-10;/h3-4,8,11,20H,5-7,17H2,1-2H3;1H.
What are the key properties of [2-(aminomethyl)-1,3-thiazol-4-yl]-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride?
[2-(aminomethyl)-1,3-thiazol-4-yl]-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride has a molecular weight of 385.87 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-1,3-thiazol-4-yl]-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride is sourced from PubChem (CID 119694127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).