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

C17H22ClN3O4S — CID 120618805

IUPAC[2-(2-aminoethyl)-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(CCN)n1)CC2O.Cl
InChIInChI=1S/C17H21N3O4S.ClH/c1-23-13-3-4-14(24-2)16-10(13)7-20(8-12(16)21)17(22)11-9-25-15(19-11)5-6-18;/h3-4,9,12,21H,5-8,18H2,1-2H3;1H
InChIKeyQYYSRRVHDDXRPW-UHFFFAOYSA-N
MW399.90 g/mol
LogP1.77
Rot. Bonds5

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

[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride (PubChem CID 120618805) has the molecular formula C17H22ClN3O4S and a molecular weight of 399.90 g/mol. Its IUPAC name is [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride
PubChem CID120618805
Molecular FormulaC17H22ClN3O4S
Molecular Weight399.90 g/mol
Exact Mass399.10
IUPAC Name[2-(2-aminoethyl)-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(CCN)n1)CC2O.Cl
InChIInChI=1S/C17H21N3O4S.ClH/c1-23-13-3-4-14(24-2)16-10(13)7-20(8-12(16)21)17(22)11-9-25-15(19-11)5-6-18;/h3-4,9,12,21H,5-8,18H2,1-2H3;1H
InChIKeyQYYSRRVHDDXRPW-UHFFFAOYSA-N
XLogP1.77
TPSA97.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(aminomethyl)-1,3-thiazol-4-yl]-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride
CID 119694127
4-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;hydrochloride
CID 119273717
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(3-methylpyrrolidin-1-yl)methanone;hydrochloride
CID 120625539
2-(4-aminophenyl)-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride
CID 119694097
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 120641408
2-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one
CID 119273712
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[2-(2-aminoethyl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 120633481
2-(4-aminophenyl)-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 119694098
4-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one
CID 120559396
[4-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 120622878
1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119694123
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-propan-2-ylpiperidin-1-yl)methanone;hydrochloride
CID 120636454

Frequently Asked Questions

What is the IUPAC name of [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride?
The IUPAC name of [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride (CID 120618805) is [2-(2-aminoethyl)-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-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride?
The canonical SMILES for [2-(2-aminoethyl)-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(CCN)n1)CC2O.Cl.
What is the InChIKey of [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride?
The InChIKey is QYYSRRVHDDXRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S.ClH/c1-23-13-3-4-14(24-2)16-10(13)7-20(8-12(16)21)17(22)11-9-25-15(19-11)5-6-18;/h3-4,9,12,21H,5-8,18H2,1-2H3;1H.
What are the key properties of [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride?
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride has a molecular weight of 399.90 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride is sourced from PubChem (CID 120618805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).