1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-oxido-1,2,3,4-tetrahydroisoquinolin-2-ium

C20H25NO5 — CID 174067218

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-oxido-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESCOc1ccc(CC2c3cc(OC)c(OC)cc3CC[NH+]2[O-])cc1OC
InChIInChI=1S/C20H25NO5/c1-23-17-6-5-13(10-18(17)24-2)9-16-15-12-20(26-4)19(25-3)11-14(15)7-8-21(16)22/h5-6,10-12,16,21H,7-9H2,1-4H3
InChIKeyNTXIQJXDVSCWOS-UHFFFAOYSA-N
MW359.42 g/mol
LogP1.94
Rot. Bonds6

About 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-oxido-1,2,3,4-tetrahydroisoquinolin-2-ium

1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-oxido-1,2,3,4-tetrahydroisoquinolin-2-ium (PubChem CID 174067218) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-oxido-1,2,3,4-tetrahydroisoquinolin-2-ium.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-oxido-1,2,3,4-tetrahydroisoquinolin-2-ium
PubChem CID174067218
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-oxido-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESCOc1ccc(CC2c3cc(OC)c(OC)cc3CC[NH+]2[O-])cc1OC
InChIInChI=1S/C20H25NO5/c1-23-17-6-5-13(10-18(17)24-2)9-16-15-12-20(26-4)19(25-3)11-14(15)7-8-21(16)22/h5-6,10-12,16,21H,7-9H2,1-4H3
InChIKeyNTXIQJXDVSCWOS-UHFFFAOYSA-N
XLogP1.94
TPSA64.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-oxido-1,2,3,4-tetrahydroisoquinolin-2-ium with MolForge

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Related Compounds

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
(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 688594
1-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 3100778
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-(trideuteriomethyl)-3,4-dihydro-1H-isoquinoline
CID 171394806
1-[(3,4-dimethoxyphenyl)methyl]-2-[10-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]decyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium
CID 18619
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
(1S)-1-[[4-[2-hydroxy-5-[[(1R)-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol
CID 46931116
1-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 10430189
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
5-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-2-methoxyphenol;hydrochloride
CID 2752280
3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate
CID 155886741

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-oxido-1,2,3,4-tetrahydroisoquinolin-2-ium?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-oxido-1,2,3,4-tetrahydroisoquinolin-2-ium (CID 174067218) is 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-oxido-1,2,3,4-tetrahydroisoquinolin-2-ium.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-oxido-1,2,3,4-tetrahydroisoquinolin-2-ium?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-oxido-1,2,3,4-tetrahydroisoquinolin-2-ium is COc1ccc(CC2c3cc(OC)c(OC)cc3CC[NH+]2[O-])cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-oxido-1,2,3,4-tetrahydroisoquinolin-2-ium?
The InChIKey is NTXIQJXDVSCWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5/c1-23-17-6-5-13(10-18(17)24-2)9-16-15-12-20(26-4)19(25-3)11-14(15)7-8-21(16)22/h5-6,10-12,16,21H,7-9H2,1-4H3.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-oxido-1,2,3,4-tetrahydroisoquinolin-2-ium?
1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-oxido-1,2,3,4-tetrahydroisoquinolin-2-ium has a molecular weight of 359.42 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-oxido-1,2,3,4-tetrahydroisoquinolin-2-ium is sourced from PubChem (CID 174067218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).