(1S)-1-(4-chlorophenyl)-2-[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethanol;hydrochloride

C20H25Cl2NO3 — CID 53484052

IUPAC(1S)-1-(4-chlorophenyl)-2-[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethanol;hydrochloride
SMILESCOc1cc2c(cc1OC)[C@H](C[C@H](O)c1ccc(Cl)cc1)N(C)CC2.Cl
InChIInChI=1S/C20H24ClNO3.ClH/c1-22-9-8-14-10-19(24-2)20(25-3)11-16(14)17(22)12-18(23)13-4-6-15(21)7-5-13;/h4-7,10-11,17-18,23H,8-9,12H2,1-3H3;1H/t17-,18-;/m0./s1
InChIKeyAKLCKNDPAVOJIB-APTPAJQOSA-N
MW398.33 g/mol
LogP4.43
Rot. Bonds5

About (1S)-1-(4-chlorophenyl)-2-[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethanol;hydrochloride

(1S)-1-(4-chlorophenyl)-2-[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethanol;hydrochloride (PubChem CID 53484052) has the molecular formula C20H25Cl2NO3 and a molecular weight of 398.33 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-2-[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethanol;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(4-chlorophenyl)-2-[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethanol;hydrochloride
PubChem CID53484052
Molecular FormulaC20H25Cl2NO3
Molecular Weight398.33 g/mol
Exact Mass397.12
IUPAC Name(1S)-1-(4-chlorophenyl)-2-[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethanol;hydrochloride
SMILESCOc1cc2c(cc1OC)[C@H](C[C@H](O)c1ccc(Cl)cc1)N(C)CC2.Cl
InChIInChI=1S/C20H24ClNO3.ClH/c1-22-9-8-14-10-19(24-2)20(25-3)11-16(14)17(22)12-18(23)13-4-6-15(21)7-5-13;/h4-7,10-11,17-18,23H,8-9,12H2,1-3H3;1H/t17-,18-;/m0./s1
InChIKeyAKLCKNDPAVOJIB-APTPAJQOSA-N
XLogP4.43
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-chlorophenyl)-2-[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethanol;hydrochloride?
The IUPAC name of (1S)-1-(4-chlorophenyl)-2-[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethanol;hydrochloride (CID 53484052) is (1S)-1-(4-chlorophenyl)-2-[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethanol;hydrochloride.
What is the SMILES notation for (1S)-1-(4-chlorophenyl)-2-[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethanol;hydrochloride?
The canonical SMILES for (1S)-1-(4-chlorophenyl)-2-[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethanol;hydrochloride is COc1cc2c(cc1OC)[C@H](C[C@H](O)c1ccc(Cl)cc1)N(C)CC2.Cl.
What is the InChIKey of (1S)-1-(4-chlorophenyl)-2-[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethanol;hydrochloride?
The InChIKey is AKLCKNDPAVOJIB-APTPAJQOSA-N. The full InChI is InChI=1S/C20H24ClNO3.ClH/c1-22-9-8-14-10-19(24-2)20(25-3)11-16(14)17(22)12-18(23)13-4-6-15(21)7-5-13;/h4-7,10-11,17-18,23H,8-9,12H2,1-3H3;1H/t17-,18-;/m0./s1.
What are the key properties of (1S)-1-(4-chlorophenyl)-2-[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethanol;hydrochloride?
(1S)-1-(4-chlorophenyl)-2-[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethanol;hydrochloride has a molecular weight of 398.33 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-chlorophenyl)-2-[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethanol;hydrochloride is sourced from PubChem (CID 53484052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).