6-methoxy-8-(4-methylthiophen-2-yl)-2-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-7-ol

C23H25NO2S — CID 71281106

IUPAC6-methoxy-8-(4-methylthiophen-2-yl)-2-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-7-ol
SMILESCOc1cc2c(c(-c3cc(C)cs3)c1O)CN(CCc1ccccc1)CC2
InChIInChI=1S/C23H25NO2S/c1-16-12-21(27-15-16)22-19-14-24(10-8-17-6-4-3-5-7-17)11-9-18(19)13-20(26-2)23(22)25/h3-7,12-13,15,25H,8-11,14H2,1-2H3
InChIKeyLVSASQXJBZNDTD-UHFFFAOYSA-N
MW379.53 g/mol
LogP5.04
Rot. Bonds5

About 6-methoxy-8-(4-methylthiophen-2-yl)-2-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-7-ol

6-methoxy-8-(4-methylthiophen-2-yl)-2-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-7-ol (PubChem CID 71281106) has the molecular formula C23H25NO2S and a molecular weight of 379.53 g/mol. Its IUPAC name is 6-methoxy-8-(4-methylthiophen-2-yl)-2-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-7-ol.

Molecular Properties

Compound Name6-methoxy-8-(4-methylthiophen-2-yl)-2-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-7-ol
PubChem CID71281106
Molecular FormulaC23H25NO2S
Molecular Weight379.53 g/mol
Exact Mass379.16
IUPAC Name6-methoxy-8-(4-methylthiophen-2-yl)-2-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-7-ol
SMILESCOc1cc2c(c(-c3cc(C)cs3)c1O)CN(CCc1ccccc1)CC2
InChIInChI=1S/C23H25NO2S/c1-16-12-21(27-15-16)22-19-14-24(10-8-17-6-4-3-5-7-17)11-9-18(19)13-20(26-2)23(22)25/h3-7,12-13,15,25H,8-11,14H2,1-2H3
InChIKeyLVSASQXJBZNDTD-UHFFFAOYSA-N
XLogP5.04
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.53
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-8-(4-methylthiophen-2-yl)-2-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-7-ol?
The IUPAC name of 6-methoxy-8-(4-methylthiophen-2-yl)-2-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-7-ol (CID 71281106) is 6-methoxy-8-(4-methylthiophen-2-yl)-2-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-7-ol.
What is the SMILES notation for 6-methoxy-8-(4-methylthiophen-2-yl)-2-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-7-ol?
The canonical SMILES for 6-methoxy-8-(4-methylthiophen-2-yl)-2-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-7-ol is COc1cc2c(c(-c3cc(C)cs3)c1O)CN(CCc1ccccc1)CC2.
What is the InChIKey of 6-methoxy-8-(4-methylthiophen-2-yl)-2-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-7-ol?
The InChIKey is LVSASQXJBZNDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO2S/c1-16-12-21(27-15-16)22-19-14-24(10-8-17-6-4-3-5-7-17)11-9-18(19)13-20(26-2)23(22)25/h3-7,12-13,15,25H,8-11,14H2,1-2H3.
What are the key properties of 6-methoxy-8-(4-methylthiophen-2-yl)-2-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-7-ol?
6-methoxy-8-(4-methylthiophen-2-yl)-2-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-7-ol has a molecular weight of 379.53 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-8-(4-methylthiophen-2-yl)-2-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-7-ol is sourced from PubChem (CID 71281106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).