1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-(methylamino)propan-1-one;hydrochloride

C16H25ClN2O4 — CID 119694123

IUPAC1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-(methylamino)propan-1-one;hydrochloride
SMILESCNCC(C)C(=O)N1Cc2c(OC)ccc(OC)c2C(O)C1.Cl
InChIInChI=1S/C16H24N2O4.ClH/c1-10(7-17-2)16(20)18-8-11-13(21-3)5-6-14(22-4)15(11)12(19)9-18;/h5-6,10,12,17,19H,7-9H2,1-4H3;1H
InChIKeySWCFKVBUHZBQOS-UHFFFAOYSA-N
MW344.84 g/mol
LogP1.36
Rot. Bonds5

About 1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-(methylamino)propan-1-one;hydrochloride

1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-(methylamino)propan-1-one;hydrochloride (PubChem CID 119694123) has the molecular formula C16H25ClN2O4 and a molecular weight of 344.84 g/mol. Its IUPAC name is 1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-(methylamino)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-(methylamino)propan-1-one;hydrochloride
PubChem CID119694123
Molecular FormulaC16H25ClN2O4
Molecular Weight344.84 g/mol
Exact Mass344.15
IUPAC Name1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-(methylamino)propan-1-one;hydrochloride
SMILESCNCC(C)C(=O)N1Cc2c(OC)ccc(OC)c2C(O)C1.Cl
InChIInChI=1S/C16H24N2O4.ClH/c1-10(7-17-2)16(20)18-8-11-13(21-3)5-6-14(22-4)15(11)12(19)9-18;/h5-6,10,12,17,19H,7-9H2,1-4H3;1H
InChIKeySWCFKVBUHZBQOS-UHFFFAOYSA-N
XLogP1.36
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.84
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpentan-1-one
CID 119694134
2-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one
CID 119273712
4-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one
CID 120559396
(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(2-methylpropyl)phenyl]methanone
CID 86912836
3-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 119273694
4-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;hydrochloride
CID 119273717
(4-aminophenyl)-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride
CID 119694107
2-(4-aminophenyl)-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride
CID 119694097
2-(4-aminophenyl)-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 119694098
4-hydroxy-5,8-dimethoxy-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 42883609
(4R)-N-[(4-fluorophenyl)methyl]-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 38197638
[2-(aminomethyl)-1,3-thiazol-4-yl]-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride
CID 119694127

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-(methylamino)propan-1-one;hydrochloride?
The IUPAC name of 1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-(methylamino)propan-1-one;hydrochloride (CID 119694123) is 1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-(methylamino)propan-1-one;hydrochloride.
What is the SMILES notation for 1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-(methylamino)propan-1-one;hydrochloride?
The canonical SMILES for 1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-(methylamino)propan-1-one;hydrochloride is CNCC(C)C(=O)N1Cc2c(OC)ccc(OC)c2C(O)C1.Cl.
What is the InChIKey of 1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-(methylamino)propan-1-one;hydrochloride?
The InChIKey is SWCFKVBUHZBQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4.ClH/c1-10(7-17-2)16(20)18-8-11-13(21-3)5-6-14(22-4)15(11)12(19)9-18;/h5-6,10,12,17,19H,7-9H2,1-4H3;1H.
What are the key properties of 1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-(methylamino)propan-1-one;hydrochloride?
1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-(methylamino)propan-1-one;hydrochloride has a molecular weight of 344.84 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-(methylamino)propan-1-one;hydrochloride is sourced from PubChem (CID 119694123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).