(4-aminophenyl)-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride

C18H21ClN2O4 — CID 119694107

IUPAC(4-aminophenyl)-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride
SMILESCOc1ccc(OC)c2c1CN(C(=O)c1ccc(N)cc1)CC2O.Cl
InChIInChI=1S/C18H20N2O4.ClH/c1-23-15-7-8-16(24-2)17-13(15)9-20(10-14(17)21)18(22)11-3-5-12(19)6-4-11;/h3-8,14,21H,9-10,19H2,1-2H3;1H
InChIKeyWGYKFULSJKLLCU-UHFFFAOYSA-N
MW364.83 g/mol
LogP2.40
Rot. Bonds3

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

(4-aminophenyl)-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride (PubChem CID 119694107) has the molecular formula C18H21ClN2O4 and a molecular weight of 364.83 g/mol. Its IUPAC name is (4-aminophenyl)-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(4-aminophenyl)-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride
PubChem CID119694107
Molecular FormulaC18H21ClN2O4
Molecular Weight364.83 g/mol
Exact Mass364.12
IUPAC Name(4-aminophenyl)-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride
SMILESCOc1ccc(OC)c2c1CN(C(=O)c1ccc(N)cc1)CC2O.Cl
InChIInChI=1S/C18H20N2O4.ClH/c1-23-15-7-8-16(24-2)17-13(15)9-20(10-14(17)21)18(22)11-3-5-12(19)6-4-11;/h3-8,14,21H,9-10,19H2,1-2H3;1H
InChIKeyWGYKFULSJKLLCU-UHFFFAOYSA-N
XLogP2.40
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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-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
(5-fluoro-3-pyridinyl)-[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 124883736
[4-(benzimidazol-1-yl)phenyl]-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 78824493
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride
CID 120618805
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-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)pentan-1-one
CID 120559396
2-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpentan-1-one
CID 119694134

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride?
The IUPAC name of (4-aminophenyl)-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride (CID 119694107) is (4-aminophenyl)-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride.
What is the SMILES notation for (4-aminophenyl)-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride?
The canonical SMILES for (4-aminophenyl)-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride is COc1ccc(OC)c2c1CN(C(=O)c1ccc(N)cc1)CC2O.Cl.
What is the InChIKey of (4-aminophenyl)-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride?
The InChIKey is WGYKFULSJKLLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4.ClH/c1-23-15-7-8-16(24-2)17-13(15)9-20(10-14(17)21)18(22)11-3-5-12(19)6-4-11;/h3-8,14,21H,9-10,19H2,1-2H3;1H.
What are the key properties of (4-aminophenyl)-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride?
(4-aminophenyl)-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride has a molecular weight of 364.83 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl)-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride is sourced from PubChem (CID 119694107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).