(1S)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-1-phenylethanol

C19H24NO3+ — CID 2115105

IUPAC(1S)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-1-phenylethanol
SMILESCOc1cc2c(cc1OC)C[NH+](C[C@@H](O)c1ccccc1)CC2
InChIInChI=1S/C19H23NO3/c1-22-18-10-15-8-9-20(12-16(15)11-19(18)23-2)13-17(21)14-6-4-3-5-7-14/h3-7,10-11,17,21H,8-9,12-13H2,1-2H3/p+1/t17-/m1/s1
InChIKeyBASXKILEZLTFQW-QGZVFWFLSA-O
MW314.41 g/mol
LogP1.38
Rot. Bonds5

About (1S)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-1-phenylethanol

(1S)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-1-phenylethanol (PubChem CID 2115105) has the molecular formula C19H24NO3+ and a molecular weight of 314.41 g/mol. Its IUPAC name is (1S)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-1-phenylethanol.

Molecular Properties

Compound Name(1S)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-1-phenylethanol
PubChem CID2115105
Molecular FormulaC19H24NO3+
Molecular Weight314.41 g/mol
Exact Mass314.18
IUPAC Name(1S)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-1-phenylethanol
SMILESCOc1cc2c(cc1OC)C[NH+](C[C@@H](O)c1ccccc1)CC2
InChIInChI=1S/C19H23NO3/c1-22-18-10-15-8-9-20(12-16(15)11-19(18)23-2)13-17(21)14-6-4-3-5-7-14/h3-7,10-11,17,21H,8-9,12-13H2,1-2H3/p+1/t17-/m1/s1
InChIKeyBASXKILEZLTFQW-QGZVFWFLSA-O
XLogP1.38
TPSA43.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2R)-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-yl]isoindole-1,3-dione
CID 6978163
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-phenylpropan-1-ol
CID 11290357
6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 7446326
2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-1,3-benzothiazole
CID 8786425
2-[(4-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 3275000
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 8760578
2-(1H-indol-3-ylmethyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 2057057
2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-3H-quinazolin-4-one
CID 135808066
2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1R)-1-phenylethyl]acetamide
CID 8992988
(1R)-2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylethanol
CID 40758909
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-methylacetamide
CID 8786547
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 8786586

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-1-phenylethanol?
The IUPAC name of (1S)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-1-phenylethanol (CID 2115105) is (1S)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-1-phenylethanol.
What is the SMILES notation for (1S)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-1-phenylethanol?
The canonical SMILES for (1S)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-1-phenylethanol is COc1cc2c(cc1OC)C[NH+](C[C@@H](O)c1ccccc1)CC2.
What is the InChIKey of (1S)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-1-phenylethanol?
The InChIKey is BASXKILEZLTFQW-QGZVFWFLSA-O. The full InChI is InChI=1S/C19H23NO3/c1-22-18-10-15-8-9-20(12-16(15)11-19(18)23-2)13-17(21)14-6-4-3-5-7-14/h3-7,10-11,17,21H,8-9,12-13H2,1-2H3/p+1/t17-/m1/s1.
What are the key properties of (1S)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-1-phenylethanol?
(1S)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-1-phenylethanol has a molecular weight of 314.41 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-1-phenylethanol is sourced from PubChem (CID 2115105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).