2-methoxy-5-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenol;2-methoxy-5-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenol

C36H40N2O6 — CID 158156026

IUPAC2-methoxy-5-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenol;2-methoxy-5-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenol
SMILESCOc1ccc2c(c1)CCN=C2Cc1ccc(OC)c(O)c1.COc1ccc2c(c1)CCNC2Cc1ccc(OC)c(O)c1
InChIInChI=1S/C18H21NO3.C18H19NO3/c2*1-21-14-4-5-15-13(11-14)7-8-19-16(15)9-12-3-6-18(22-2)17(20)10-12/h3-6,10-11,16,19-20H,7-9H2,1-2H3;3-6,10-11,20H,7-9H2,1-2H3
InChIKeyFVRSSMQHKUXJHO-UHFFFAOYSA-N
MW596.72 g/mol
LogP5.84
Rot. Bonds8

About 2-methoxy-5-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenol;2-methoxy-5-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenol

2-methoxy-5-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenol;2-methoxy-5-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenol (PubChem CID 158156026) has the molecular formula C36H40N2O6 and a molecular weight of 596.72 g/mol. Its IUPAC name is 2-methoxy-5-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenol;2-methoxy-5-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenol.

Molecular Properties

Compound Name2-methoxy-5-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenol;2-methoxy-5-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenol
PubChem CID158156026
Molecular FormulaC36H40N2O6
Molecular Weight596.72 g/mol
Exact Mass596.29
IUPAC Name2-methoxy-5-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenol;2-methoxy-5-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenol
SMILESCOc1ccc2c(c1)CCN=C2Cc1ccc(OC)c(O)c1.COc1ccc2c(c1)CCNC2Cc1ccc(OC)c(O)c1
InChIInChI=1S/C18H21NO3.C18H19NO3/c2*1-21-14-4-5-15-13(11-14)7-8-19-16(15)9-12-3-6-18(22-2)17(20)10-12/h3-6,10-11,16,19-20H,7-9H2,1-2H3;3-6,10-11,20H,7-9H2,1-2H3
InChIKeyFVRSSMQHKUXJHO-UHFFFAOYSA-N
XLogP5.84
TPSA101.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.72
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-methoxy-5-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenol;2-methoxy-5-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenol with MolForge

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Related Compounds

5-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-2-methoxyphenol;hydrochloride
CID 2752280
4-[[(1S)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenol
CID 96977662
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-6,7-dimethyl-3,4-dihydroisoquinoline;(1R)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-6,7-dimethyl-1,2,3,4-tetrahydroisoquinoline;dihydrochloride
CID 160567915
6-methoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 143954648
[2-methoxy-5-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenyl] acetate
CID 53348424
(7-hydroxy-6-methoxy-3,4-dihydroisoquinolin-1-yl)-[4-[5-[[(1S)-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2-methoxyphenoxy]phenyl]methanone
CID 162883977
(1R)-7-methoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 7055406
4-bromo-2-methoxy-5-[[(1S)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenol
CID 118001193
6,7-dimethoxy-1-[[4-[2-methoxy-5-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenoxy]phenyl]methyl]-2-methyl-3,4-dihydro-1H-isoquinoline
CID 162996019
1-[(3,5-dimethylphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 106777888
(1S)-6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 10969027
2-methoxy-5-[[(1S)-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]phenol
CID 50917753

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenol;2-methoxy-5-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenol?
The IUPAC name of 2-methoxy-5-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenol;2-methoxy-5-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenol (CID 158156026) is 2-methoxy-5-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenol;2-methoxy-5-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenol.
What is the SMILES notation for 2-methoxy-5-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenol;2-methoxy-5-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenol?
The canonical SMILES for 2-methoxy-5-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenol;2-methoxy-5-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenol is COc1ccc2c(c1)CCN=C2Cc1ccc(OC)c(O)c1.COc1ccc2c(c1)CCNC2Cc1ccc(OC)c(O)c1.
What is the InChIKey of 2-methoxy-5-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenol;2-methoxy-5-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenol?
The InChIKey is FVRSSMQHKUXJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3.C18H19NO3/c2*1-21-14-4-5-15-13(11-14)7-8-19-16(15)9-12-3-6-18(22-2)17(20)10-12/h3-6,10-11,16,19-20H,7-9H2,1-2H3;3-6,10-11,20H,7-9H2,1-2H3.
What are the key properties of 2-methoxy-5-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenol;2-methoxy-5-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenol?
2-methoxy-5-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenol;2-methoxy-5-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenol has a molecular weight of 596.72 g/mol, XLogP of 5.84, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenol;2-methoxy-5-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenol is sourced from PubChem (CID 158156026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).