1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

C21H27NO4 — CID 12934313

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1ccc(CCC2NCCc3cc(OC)c(OC)cc32)cc1OC
InChIInChI=1S/C21H27NO4/c1-23-18-8-6-14(11-19(18)24-2)5-7-17-16-13-21(26-4)20(25-3)12-15(16)9-10-22-17/h6,8,11-13,17,22H,5,7,9-10H2,1-4H3
InChIKeyMZMBEDUFQKANOF-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.54
Rot. Bonds7

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline (PubChem CID 12934313) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
PubChem CID12934313
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1ccc(CCC2NCCc3cc(OC)c(OC)cc32)cc1OC
InChIInChI=1S/C21H27NO4/c1-23-18-8-6-14(11-19(18)24-2)5-7-17-16-13-21(26-4)20(25-3)12-15(16)9-10-22-17/h6,8,11-13,17,22H,5,7,9-10H2,1-4H3
InChIKeyMZMBEDUFQKANOF-UHFFFAOYSA-N
XLogP3.54
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-methoxy-1-[2-(4-methoxy-3-phenylmethoxyphenyl)ethyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 4523184
(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 688594
(1S)-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 58689873
2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanol
CID 7157311
(1S)-6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 10969027
(1S)-1-ethyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 12665035
5-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-2-methoxyphenol;hydrochloride
CID 2752280
(1R)-1-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 7157325
1-(5-ethyl-2-methoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3938747
6,7-dimethoxy-1-(3-methoxy-3-methylbutyl)-1,2,3,4-tetrahydroisoquinoline
CID 106777713
(1R)-1-[[2-[2-[2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-4,5-dimethoxyphenyl]ethyl]-4,5-dimethoxyphenyl]methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 102030471
(1R)-1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 2049394

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline (CID 12934313) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline is COc1ccc(CCC2NCCc3cc(OC)c(OC)cc32)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is MZMBEDUFQKANOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-23-18-8-6-14(11-19(18)24-2)5-7-17-16-13-21(26-4)20(25-3)12-15(16)9-10-22-17/h6,8,11-13,17,22H,5,7,9-10H2,1-4H3.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline?
1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 357.45 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 12934313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).