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

C20H26NO3+ — CID 50917753

IUPAC2-methoxy-5-[[(1S)-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]phenol
SMILESCOc1ccc2c(c1)CC[N+](C)(C)[C@H]2Cc1ccc(OC)c(O)c1
InChIInChI=1S/C20H25NO3/c1-21(2)10-9-15-13-16(23-3)6-7-17(15)18(21)11-14-5-8-20(24-4)19(22)12-14/h5-8,12-13,18H,9-11H2,1-4H3/p+1/t18-/m0/s1
InChIKeyWJAXYUBCWFGBKL-SFHVURJKSA-O
MW328.43 g/mol
LogP3.33
Rot. Bonds4

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

2-methoxy-5-[[(1S)-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]phenol (PubChem CID 50917753) has the molecular formula C20H26NO3+ and a molecular weight of 328.43 g/mol. Its IUPAC name is 2-methoxy-5-[[(1S)-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]phenol.

Molecular Properties

Compound Name2-methoxy-5-[[(1S)-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]phenol
PubChem CID50917753
Molecular FormulaC20H26NO3+
Molecular Weight328.43 g/mol
Exact Mass328.19
IUPAC Name2-methoxy-5-[[(1S)-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]phenol
SMILESCOc1ccc2c(c1)CC[N+](C)(C)[C@H]2Cc1ccc(OC)c(O)c1
InChIInChI=1S/C20H25NO3/c1-21(2)10-9-15-13-16(23-3)6-7-17(15)18(21)11-14-5-8-20(24-4)19(22)12-14/h5-8,12-13,18H,9-11H2,1-4H3/p+1/t18-/m0/s1
InChIKeyWJAXYUBCWFGBKL-SFHVURJKSA-O
XLogP3.33
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

5-[[(1S,2S)-2-(cyclopropylmethyl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-methoxyphenol
CID 50917747
5-[[(5R)-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]methyl]-2-methoxyphenol
CID 163008475
1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium;hydroiodide
CID 126959826
(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium;hydroiodide
CID 165428981
1-[[3-[5-[(6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methyl]-2-methoxyphenyl]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium
CID 2752269
(1R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 10065000
1-[[3-[5-[(6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methyl]-2-methoxyphenyl]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium diiodide
CID 2752268
2-methoxy-5-[[(1S)-6-methoxy-2-[(2R)-2-methylbutyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenol
CID 70805538
4-[[(1R)-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]phenolate;hydroiodide
CID 52993803
6,7-dimethoxy-2,2-dimethyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium chloride
CID 44628910
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
5-(cyclopropylmethyl)-2-methoxyphenol
CID 115015182

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[[(1S)-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]phenol?
The IUPAC name of 2-methoxy-5-[[(1S)-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]phenol (CID 50917753) is 2-methoxy-5-[[(1S)-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]phenol.
What is the SMILES notation for 2-methoxy-5-[[(1S)-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]phenol?
The canonical SMILES for 2-methoxy-5-[[(1S)-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]phenol is COc1ccc2c(c1)CC[N+](C)(C)[C@H]2Cc1ccc(OC)c(O)c1.
What is the InChIKey of 2-methoxy-5-[[(1S)-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]phenol?
The InChIKey is WJAXYUBCWFGBKL-SFHVURJKSA-O. The full InChI is InChI=1S/C20H25NO3/c1-21(2)10-9-15-13-16(23-3)6-7-17(15)18(21)11-14-5-8-20(24-4)19(22)12-14/h5-8,12-13,18H,9-11H2,1-4H3/p+1/t18-/m0/s1.
What are the key properties of 2-methoxy-5-[[(1S)-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]phenol?
2-methoxy-5-[[(1S)-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]phenol has a molecular weight of 328.43 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[[(1S)-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]phenol is sourced from PubChem (CID 50917753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).