[7-(hydroxymethyl)-1-[(E)-2-(4-methoxy-2,5-dimethylphenyl)ethenyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]methanol

C22H27NO3 — CID 121405998

IUPAC[7-(hydroxymethyl)-1-[(E)-2-(4-methoxy-2,5-dimethylphenyl)ethenyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]methanol
SMILESCOc1cc(C)c(/C=C/C2NCCc3cc(CO)c(CO)cc32)cc1C
InChIInChI=1S/C22H27NO3/c1-14-9-22(26-3)15(2)8-16(14)4-5-21-20-11-19(13-25)18(12-24)10-17(20)6-7-23-21/h4-5,8-11,21,23-25H,6-7,12-13H2,1-3H3/b5-4+
InChIKeyQWEQSMBJUGTVPI-SNAWJCMRSA-N
MW353.46 g/mol
LogP3.20
Rot. Bonds5

About [7-(hydroxymethyl)-1-[(E)-2-(4-methoxy-2,5-dimethylphenyl)ethenyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]methanol

[7-(hydroxymethyl)-1-[(E)-2-(4-methoxy-2,5-dimethylphenyl)ethenyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]methanol (PubChem CID 121405998) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is [7-(hydroxymethyl)-1-[(E)-2-(4-methoxy-2,5-dimethylphenyl)ethenyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]methanol.

Molecular Properties

Compound Name[7-(hydroxymethyl)-1-[(E)-2-(4-methoxy-2,5-dimethylphenyl)ethenyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]methanol
PubChem CID121405998
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name[7-(hydroxymethyl)-1-[(E)-2-(4-methoxy-2,5-dimethylphenyl)ethenyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]methanol
SMILESCOc1cc(C)c(/C=C/C2NCCc3cc(CO)c(CO)cc32)cc1C
InChIInChI=1S/C22H27NO3/c1-14-9-22(26-3)15(2)8-16(14)4-5-21-20-11-19(13-25)18(12-24)10-17(20)6-7-23-21/h4-5,8-11,21,23-25H,6-7,12-13H2,1-3H3/b5-4+
InChIKeyQWEQSMBJUGTVPI-SNAWJCMRSA-N
XLogP3.20
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [7-(hydroxymethyl)-1-[(E)-2-(4-methoxy-2,5-dimethylphenyl)ethenyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;7-methoxy-1-[(E)-2-(4-methoxy-2-methyl-5-phenylmethoxyphenyl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 145107004
6-[(E)-2-bromoethenyl]-7-methyl-2,3-dihydro-1,4-benzodioxine;[6-methyl-1-[(E)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methanol
CID 157291732
1-[(E)-2-bromoethenyl]-4-methoxybenzene;[1-[(E)-2-(4-methoxyphenyl)ethenyl]-6-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]methanol
CID 158526097
6-butoxy-1-[(E)-2-(2,4-dimethyl-5-propan-2-ylphenyl)ethenyl]-7-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 121432762
ethane;7-methoxy-1-[(E)-2-(4-methoxy-2-methyl-5-phenylmethoxyphenyl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline;2-methylprop-2-enoic acid
CID 145106950
7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 121395916
7-methoxy-1-[(E)-2-(2-methyl-5-phenylmethoxyphenyl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 121395745
1-[(E)-2-(2,3-difluorophenyl)ethenyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 22643378
1-[2-(4-chlorophenyl)ethenyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 154109163
1-[(E)-2-(2-fluoro-4,5-dimethoxyphenyl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 121395748
7-methoxy-5-methyl-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 162430794
7-methoxy-1-[(E)-2-[2-methyl-5-(4-pyrazol-1-ylphenyl)phenyl]ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 167345956

Frequently Asked Questions

What is the IUPAC name of [7-(hydroxymethyl)-1-[(E)-2-(4-methoxy-2,5-dimethylphenyl)ethenyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]methanol?
The IUPAC name of [7-(hydroxymethyl)-1-[(E)-2-(4-methoxy-2,5-dimethylphenyl)ethenyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]methanol (CID 121405998) is [7-(hydroxymethyl)-1-[(E)-2-(4-methoxy-2,5-dimethylphenyl)ethenyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]methanol.
What is the SMILES notation for [7-(hydroxymethyl)-1-[(E)-2-(4-methoxy-2,5-dimethylphenyl)ethenyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]methanol?
The canonical SMILES for [7-(hydroxymethyl)-1-[(E)-2-(4-methoxy-2,5-dimethylphenyl)ethenyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]methanol is COc1cc(C)c(/C=C/C2NCCc3cc(CO)c(CO)cc32)cc1C.
What is the InChIKey of [7-(hydroxymethyl)-1-[(E)-2-(4-methoxy-2,5-dimethylphenyl)ethenyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]methanol?
The InChIKey is QWEQSMBJUGTVPI-SNAWJCMRSA-N. The full InChI is InChI=1S/C22H27NO3/c1-14-9-22(26-3)15(2)8-16(14)4-5-21-20-11-19(13-25)18(12-24)10-17(20)6-7-23-21/h4-5,8-11,21,23-25H,6-7,12-13H2,1-3H3/b5-4+.
What are the key properties of [7-(hydroxymethyl)-1-[(E)-2-(4-methoxy-2,5-dimethylphenyl)ethenyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]methanol?
[7-(hydroxymethyl)-1-[(E)-2-(4-methoxy-2,5-dimethylphenyl)ethenyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]methanol has a molecular weight of 353.46 g/mol, XLogP of 3.20, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(hydroxymethyl)-1-[(E)-2-(4-methoxy-2,5-dimethylphenyl)ethenyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]methanol is sourced from PubChem (CID 121405998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).