2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-[hydroxy(oxido)amino]phenyl]ethanol

C20H25N2O5- — CID 163179663

IUPAC2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-[hydroxy(oxido)amino]phenyl]ethanol
SMILESCOc1cc2c(cc1OC)C(C)N(CC(O)c1cccc(N([O-])O)c1)CC2
InChIInChI=1S/C20H25N2O5/c1-13-17-11-20(27-3)19(26-2)10-14(17)7-8-21(13)12-18(23)15-5-4-6-16(9-15)22(24)25/h4-6,9-11,13,18,23-24H,7-8,12H2,1-3H3/q-1
InChIKeyLVWADYACNJYWKA-UHFFFAOYSA-N
MW373.43 g/mol
LogP3.05
Rot. Bonds6

About 2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-[hydroxy(oxido)amino]phenyl]ethanol

2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-[hydroxy(oxido)amino]phenyl]ethanol (PubChem CID 163179663) has the molecular formula C20H25N2O5- and a molecular weight of 373.43 g/mol. Its IUPAC name is 2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-[hydroxy(oxido)amino]phenyl]ethanol.

Molecular Properties

Compound Name2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-[hydroxy(oxido)amino]phenyl]ethanol
PubChem CID163179663
Molecular FormulaC20H25N2O5-
Molecular Weight373.43 g/mol
Exact Mass373.18
IUPAC Name2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-[hydroxy(oxido)amino]phenyl]ethanol
SMILESCOc1cc2c(cc1OC)C(C)N(CC(O)c1cccc(N([O-])O)c1)CC2
InChIInChI=1S/C20H25N2O5/c1-13-17-11-20(27-3)19(26-2)10-14(17)7-8-21(13)12-18(23)15-5-4-6-16(9-15)22(24)25/h4-6,9-11,13,18,23-24H,7-8,12H2,1-3H3/q-1
InChIKeyLVWADYACNJYWKA-UHFFFAOYSA-N
XLogP3.05
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-[hydroxy(oxido)amino]phenyl]ethanol with MolForge

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Related Compounds

3-[(1S)-2-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-hydroxyethyl]-N-hydroxybenzeneamine oxide
CID 163179666
(1R)-2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylethanol
CID 40758909
2-[(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 3390089
2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 3130309
2-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanol
CID 26338876
6,7-dimethoxy-1-methyl-2-prop-2-ynyl-3,4-dihydro-1H-isoquinoline
CID 3100797
1-(3-methoxyphenyl)-2-[(2S)-2-methylpiperazin-1-yl]ethanol
CID 82755808
N-(3,4-dichlorophenyl)-2-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 7680881
3-[[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzonitrile
CID 7692709
6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline
CID 22646
2-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[methoxy(phenyl)methyl]acetamide
CID 139968420
bis(2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline);oxalic acid
CID 163332159

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-[hydroxy(oxido)amino]phenyl]ethanol?
The IUPAC name of 2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-[hydroxy(oxido)amino]phenyl]ethanol (CID 163179663) is 2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-[hydroxy(oxido)amino]phenyl]ethanol.
What is the SMILES notation for 2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-[hydroxy(oxido)amino]phenyl]ethanol?
The canonical SMILES for 2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-[hydroxy(oxido)amino]phenyl]ethanol is COc1cc2c(cc1OC)C(C)N(CC(O)c1cccc(N([O-])O)c1)CC2.
What is the InChIKey of 2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-[hydroxy(oxido)amino]phenyl]ethanol?
The InChIKey is LVWADYACNJYWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N2O5/c1-13-17-11-20(27-3)19(26-2)10-14(17)7-8-21(13)12-18(23)15-5-4-6-16(9-15)22(24)25/h4-6,9-11,13,18,23-24H,7-8,12H2,1-3H3/q-1.
What are the key properties of 2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-[hydroxy(oxido)amino]phenyl]ethanol?
2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-[hydroxy(oxido)amino]phenyl]ethanol has a molecular weight of 373.43 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-[hydroxy(oxido)amino]phenyl]ethanol is sourced from PubChem (CID 163179663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).