dihydroxy-[4-(6-hydroxy-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl)phenyl]azanium

C16H19N2O3+ — CID 163152372

IUPACdihydroxy-[4-(6-hydroxy-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl)phenyl]azanium
SMILESCC1(c2ccc([NH+](O)O)cc2)NCCc2cc(O)ccc21
InChIInChI=1S/C16H18N2O3/c1-16(12-2-4-13(5-3-12)18(20)21)15-7-6-14(19)10-11(15)8-9-17-16/h2-7,10,17,19-21H,8-9H2,1H3/p+1
InChIKeyNVBYMEZFQTUECI-UHFFFAOYSA-O
MW287.34 g/mol
LogP1.10
Rot. Bonds2

About dihydroxy-[4-(6-hydroxy-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl)phenyl]azanium

dihydroxy-[4-(6-hydroxy-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl)phenyl]azanium (PubChem CID 163152372) has the molecular formula C16H19N2O3+ and a molecular weight of 287.34 g/mol. Its IUPAC name is dihydroxy-[4-(6-hydroxy-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl)phenyl]azanium.

Molecular Properties

Compound Namedihydroxy-[4-(6-hydroxy-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl)phenyl]azanium
PubChem CID163152372
Molecular FormulaC16H19N2O3+
Molecular Weight287.34 g/mol
Exact Mass287.14
IUPAC Namedihydroxy-[4-(6-hydroxy-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl)phenyl]azanium
SMILESCC1(c2ccc([NH+](O)O)cc2)NCCc2cc(O)ccc21
InChIInChI=1S/C16H18N2O3/c1-16(12-2-4-13(5-3-12)18(20)21)15-7-6-14(19)10-11(15)8-9-17-16/h2-7,10,17,19-21H,8-9H2,1H3/p+1
InChIKeyNVBYMEZFQTUECI-UHFFFAOYSA-O
XLogP1.10
TPSA77.16 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dihydroxy-[4-(6-hydroxy-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl)phenyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-methoxyphenyl)-1-methyl-3,4-dihydro-2H-isoquinolin-6-ol
CID 50915886
1-(furan-2-yl)-1-methyl-3,4-dihydro-2H-isoquinolin-6-ol
CID 50916057
6-chloro-1-methyl-1-phenyl-3,4-dihydro-2H-isoquinoline;hydrochloride
CID 170992748
1,6-dimethyl-1-phenyl-3,4-dihydro-2H-isoquinoline
CID 15339033
5,5-dimethyl-1,2,3,4-tetrahydro-3-benzazepin-8-ol
CID 168876491
1,1-dimethyl-3,4-dihydro-2H-isoquinolin-7-ol
CID 84717936
(6-hydroxy-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl)carbamic acid
CID 18935215
spiro[1,2,3,5-tetrahydro-3-benzazepine-4,1'-cyclopropane]-7-ol
CID 115017855
(1R)-1-methyl-1-phenyl-3,4-dihydro-2H-isoquinoline;hydrochloride
CID 10220811
spiro[1,2-dihydroindene-3,1'-3,4-dihydro-2H-isoquinoline]-6'-ol
CID 50915885
2-(3-hydroxyphenyl)-2-methylpyrrolidin-3-one;hydrochloride
CID 115036395
7-hydroxy-3a,9b-dimethyl-1,2,4,5-tetrahydrocyclopenta[a]naphthalen-3-one
CID 12702349

Frequently Asked Questions

What is the IUPAC name of dihydroxy-[4-(6-hydroxy-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl)phenyl]azanium?
The IUPAC name of dihydroxy-[4-(6-hydroxy-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl)phenyl]azanium (CID 163152372) is dihydroxy-[4-(6-hydroxy-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl)phenyl]azanium.
What is the SMILES notation for dihydroxy-[4-(6-hydroxy-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl)phenyl]azanium?
The canonical SMILES for dihydroxy-[4-(6-hydroxy-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl)phenyl]azanium is CC1(c2ccc([NH+](O)O)cc2)NCCc2cc(O)ccc21.
What is the InChIKey of dihydroxy-[4-(6-hydroxy-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl)phenyl]azanium?
The InChIKey is NVBYMEZFQTUECI-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H18N2O3/c1-16(12-2-4-13(5-3-12)18(20)21)15-7-6-14(19)10-11(15)8-9-17-16/h2-7,10,17,19-21H,8-9H2,1H3/p+1.
What are the key properties of dihydroxy-[4-(6-hydroxy-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl)phenyl]azanium?
dihydroxy-[4-(6-hydroxy-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl)phenyl]azanium has a molecular weight of 287.34 g/mol, XLogP of 1.10, 2 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dihydroxy-[4-(6-hydroxy-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl)phenyl]azanium is sourced from PubChem (CID 163152372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).