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

C20H24ClNO3 — CID 10498834

IUPAC(1S)-1-(4-chlorophenyl)-2-[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethanol
SMILESCOc1cc2c(cc1OC)[C@H](C[C@H](O)c1ccc(Cl)cc1)N(C)CC2
InChIInChI=1S/C20H24ClNO3/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/t17-,18-/m0/s1
InChIKeyMSXJZHUTIDWQBZ-ROUUACIJSA-N
MW361.87 g/mol
LogP4.01
Rot. Bonds5

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

(1S)-1-(4-chlorophenyl)-2-[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethanol (PubChem CID 10498834) has the molecular formula C20H24ClNO3 and a molecular weight of 361.87 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.

Molecular Properties

Compound Name(1S)-1-(4-chlorophenyl)-2-[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethanol
PubChem CID10498834
Molecular FormulaC20H24ClNO3
Molecular Weight361.87 g/mol
Exact Mass361.14
IUPAC Name(1S)-1-(4-chlorophenyl)-2-[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethanol
SMILESCOc1cc2c(cc1OC)[C@H](C[C@H](O)c1ccc(Cl)cc1)N(C)CC2
InChIInChI=1S/C20H24ClNO3/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/t17-,18-/m0/s1
InChIKeyMSXJZHUTIDWQBZ-ROUUACIJSA-N
XLogP4.01
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.87
LogP ≤ 54.01
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?
The IUPAC name of (1S)-1-(4-chlorophenyl)-2-[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethanol (CID 10498834) is (1S)-1-(4-chlorophenyl)-2-[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethanol.
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?
The canonical SMILES for (1S)-1-(4-chlorophenyl)-2-[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethanol is COc1cc2c(cc1OC)[C@H](C[C@H](O)c1ccc(Cl)cc1)N(C)CC2.
What is the InChIKey of (1S)-1-(4-chlorophenyl)-2-[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethanol?
The InChIKey is MSXJZHUTIDWQBZ-ROUUACIJSA-N. The full InChI is InChI=1S/C20H24ClNO3/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/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?
(1S)-1-(4-chlorophenyl)-2-[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethanol has a molecular weight of 361.87 g/mol, XLogP of 4.01, 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 is sourced from PubChem (CID 10498834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).