1-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride

C21H28ClNO4 — CID 11995266

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCOc1ccc(CC2c3c(ccc(OC)c3OC)CCN2C)cc1OC.Cl
InChIInChI=1S/C21H27NO4.ClH/c1-22-11-10-15-7-9-18(24-3)21(26-5)20(15)16(22)12-14-6-8-17(23-2)19(13-14)25-4;/h6-9,13,16H,10-12H2,1-5H3;1H
InChIKeyNXXPSJBDQJFDND-UHFFFAOYSA-N
MW393.91 g/mol
LogP3.91
Rot. Bonds6

About 1-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride

1-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride (PubChem CID 11995266) has the molecular formula C21H28ClNO4 and a molecular weight of 393.91 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
PubChem CID11995266
Molecular FormulaC21H28ClNO4
Molecular Weight393.91 g/mol
Exact Mass393.17
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCOc1ccc(CC2c3c(ccc(OC)c3OC)CCN2C)cc1OC.Cl
InChIInChI=1S/C21H27NO4.ClH/c1-22-11-10-15-7-9-18(24-3)21(26-5)20(15)16(22)12-14-6-8-17(23-2)19(13-14)25-4;/h6-9,13,16H,10-12H2,1-5H3;1H
InChIKeyNXXPSJBDQJFDND-UHFFFAOYSA-N
XLogP3.91
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.91
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride with MolForge

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Related Compounds

8-chloro-1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 11164521
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-(trideuteriomethyl)-3,4-dihydro-1H-isoquinoline
CID 171394806
4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[5-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-hydroxyphenyl]phenol
CID 102154059
(1S)-6,7-dimethoxy-1-[[4-methoxy-3-[4-[[(1S)-6-methoxy-2,7-dimethyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]phenyl]methyl]-2,8-dimethyl-3,4-dihydro-1H-isoquinoline
CID 90348372
7-[5-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2,3-dimethoxyphenoxy]-1-[(3,4-dimethoxyphenyl)methyl]-5,6-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 162917939
(1S)-1-[[4-[3-[4-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 132821036
(1S)-1-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 56683488
4-[(7-methoxy-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenol
CID 11666529
1-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol;2,2,2-trifluoroacetic acid
CID 11561590
1-[[3-[2-[(7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-4,5-dimethoxyphenoxy]-4-methoxyphenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
CID 162952977
1-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 3100778
(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

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride (CID 11995266) is 1-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride is COc1ccc(CC2c3c(ccc(OC)c3OC)CCN2C)cc1OC.Cl.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
The InChIKey is NXXPSJBDQJFDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4.ClH/c1-22-11-10-15-7-9-18(24-3)21(26-5)20(15)16(22)12-14-6-8-17(23-2)19(13-14)25-4;/h6-9,13,16H,10-12H2,1-5H3;1H.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
1-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride has a molecular weight of 393.91 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride is sourced from PubChem (CID 11995266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).