[4-(2-hydroxyethylsulfanyl)phenyl]-[(1R)-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C20H23NO3S — CID 125171056

IUPAC[4-(2-hydroxyethylsulfanyl)phenyl]-[(1R)-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCOc1ccc2c(c1)[C@@H](C)N(C(=O)c1ccc(SCCO)cc1)CC2
InChIInChI=1S/C20H23NO3S/c1-14-19-13-17(24-2)6-3-15(19)9-10-21(14)20(23)16-4-7-18(8-5-16)25-12-11-22/h3-8,13-14,22H,9-12H2,1-2H3/t14-/m1/s1
InChIKeyMSTPXDUAPBPVMU-CQSZACIVSA-N
MW357.48 g/mol
LogP3.54
Rot. Bonds5

About [4-(2-hydroxyethylsulfanyl)phenyl]-[(1R)-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone

[4-(2-hydroxyethylsulfanyl)phenyl]-[(1R)-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 125171056) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is [4-(2-hydroxyethylsulfanyl)phenyl]-[(1R)-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name[4-(2-hydroxyethylsulfanyl)phenyl]-[(1R)-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID125171056
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Name[4-(2-hydroxyethylsulfanyl)phenyl]-[(1R)-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCOc1ccc2c(c1)[C@@H](C)N(C(=O)c1ccc(SCCO)cc1)CC2
InChIInChI=1S/C20H23NO3S/c1-14-19-13-17(24-2)6-3-15(19)9-10-21(14)20(23)16-4-7-18(8-5-16)25-12-11-22/h3-8,13-14,22H,9-12H2,1-2H3/t14-/m1/s1
InChIKeyMSTPXDUAPBPVMU-CQSZACIVSA-N
XLogP3.54
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxyethylsulfanyl)phenyl]-[(1R)-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of [4-(2-hydroxyethylsulfanyl)phenyl]-[(1R)-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 125171056) is [4-(2-hydroxyethylsulfanyl)phenyl]-[(1R)-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for [4-(2-hydroxyethylsulfanyl)phenyl]-[(1R)-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for [4-(2-hydroxyethylsulfanyl)phenyl]-[(1R)-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is COc1ccc2c(c1)[C@@H](C)N(C(=O)c1ccc(SCCO)cc1)CC2.
What is the InChIKey of [4-(2-hydroxyethylsulfanyl)phenyl]-[(1R)-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is MSTPXDUAPBPVMU-CQSZACIVSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-14-19-13-17(24-2)6-3-15(19)9-10-21(14)20(23)16-4-7-18(8-5-16)25-12-11-22/h3-8,13-14,22H,9-12H2,1-2H3/t14-/m1/s1.
What are the key properties of [4-(2-hydroxyethylsulfanyl)phenyl]-[(1R)-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
[4-(2-hydroxyethylsulfanyl)phenyl]-[(1R)-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 357.48 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxyethylsulfanyl)phenyl]-[(1R)-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 125171056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).