2-methoxy-5-[[(1S)-6-methoxy-2-[(2R)-2-methylbutyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenol

C23H31NO3 — CID 70805538

IUPAC2-methoxy-5-[[(1S)-6-methoxy-2-[(2R)-2-methylbutyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenol
SMILESCC[C@@H](C)CN1CCc2cc(OC)ccc2[C@@H]1Cc1ccc(OC)c(O)c1
InChIInChI=1S/C23H31NO3/c1-5-16(2)15-24-11-10-18-14-19(26-3)7-8-20(18)21(24)12-17-6-9-23(27-4)22(25)13-17/h6-9,13-14,16,21,25H,5,10-12,15H2,1-4H3/t16-,21+/m1/s1
InChIKeyONYSLMSBAVHAHU-IERDGZPVSA-N
MW369.51 g/mol
LogP4.60
Rot. Bonds7

About 2-methoxy-5-[[(1S)-6-methoxy-2-[(2R)-2-methylbutyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenol

2-methoxy-5-[[(1S)-6-methoxy-2-[(2R)-2-methylbutyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenol (PubChem CID 70805538) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is 2-methoxy-5-[[(1S)-6-methoxy-2-[(2R)-2-methylbutyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenol.

Molecular Properties

Compound Name2-methoxy-5-[[(1S)-6-methoxy-2-[(2R)-2-methylbutyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenol
PubChem CID70805538
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Name2-methoxy-5-[[(1S)-6-methoxy-2-[(2R)-2-methylbutyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenol
SMILESCC[C@@H](C)CN1CCc2cc(OC)ccc2[C@@H]1Cc1ccc(OC)c(O)c1
InChIInChI=1S/C23H31NO3/c1-5-16(2)15-24-11-10-18-14-19(26-3)7-8-20(18)21(24)12-17-6-9-23(27-4)22(25)13-17/h6-9,13-14,16,21,25H,5,10-12,15H2,1-4H3/t16-,21+/m1/s1
InChIKeyONYSLMSBAVHAHU-IERDGZPVSA-N
XLogP4.60
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-methoxy-5-[[(1S)-6-methoxy-2-[(2R)-2-methylbutyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenol with MolForge

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Related Compounds

(1R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 10065000
3-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-ol
CID 123548294
2-methoxy-5-[[(1S)-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]phenol
CID 50917753
[2-methoxy-5-[(6-methoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenyl] propanoate
CID 118001161
(1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline
CID 163017135
1-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 3100778
5-[[(1S,2S)-2-(cyclopropylmethyl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-methoxyphenol
CID 50917747
4-[(2-cyclohexyl-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenol
CID 23440916
(1S)-1-[[4-[5-[[(1R)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
CID 10031670
1-[[4-[2-hydroxy-5-[(6-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]phenyl]methyl]-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol
CID 78384735
2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 22742823
(1R)-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-(hydroxymethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-7-ol
CID 100956100

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[[(1S)-6-methoxy-2-[(2R)-2-methylbutyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenol?
The IUPAC name of 2-methoxy-5-[[(1S)-6-methoxy-2-[(2R)-2-methylbutyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenol (CID 70805538) is 2-methoxy-5-[[(1S)-6-methoxy-2-[(2R)-2-methylbutyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenol.
What is the SMILES notation for 2-methoxy-5-[[(1S)-6-methoxy-2-[(2R)-2-methylbutyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenol?
The canonical SMILES for 2-methoxy-5-[[(1S)-6-methoxy-2-[(2R)-2-methylbutyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenol is CC[C@@H](C)CN1CCc2cc(OC)ccc2[C@@H]1Cc1ccc(OC)c(O)c1.
What is the InChIKey of 2-methoxy-5-[[(1S)-6-methoxy-2-[(2R)-2-methylbutyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenol?
The InChIKey is ONYSLMSBAVHAHU-IERDGZPVSA-N. The full InChI is InChI=1S/C23H31NO3/c1-5-16(2)15-24-11-10-18-14-19(26-3)7-8-20(18)21(24)12-17-6-9-23(27-4)22(25)13-17/h6-9,13-14,16,21,25H,5,10-12,15H2,1-4H3/t16-,21+/m1/s1.
What are the key properties of 2-methoxy-5-[[(1S)-6-methoxy-2-[(2R)-2-methylbutyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenol?
2-methoxy-5-[[(1S)-6-methoxy-2-[(2R)-2-methylbutyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenol has a molecular weight of 369.51 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[[(1S)-6-methoxy-2-[(2R)-2-methylbutyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenol is sourced from PubChem (CID 70805538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).