1-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

C22H29NO4 — CID 3100778

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCCN1CCc2cc(OC)c(OC)cc2C1Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C22H29NO4/c1-6-23-10-9-16-13-21(26-4)22(27-5)14-17(16)18(23)11-15-7-8-19(24-2)20(12-15)25-3/h7-8,12-14,18H,6,9-11H2,1-5H3
InChIKeyLEMXXRFPPUUCQG-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.88
Rot. Bonds7

About 1-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

1-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 3100778) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
PubChem CID3100778
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCCN1CCc2cc(OC)c(OC)cc2C1Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C22H29NO4/c1-6-23-10-9-16-13-21(26-4)22(27-5)14-17(16)18(23)11-15-7-8-19(24-2)20(12-15)25-3/h7-8,12-14,18H,6,9-11H2,1-5H3
InChIKeyLEMXXRFPPUUCQG-UHFFFAOYSA-N
XLogP3.88
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-ol
CID 126591841
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-(trideuteriomethyl)-3,4-dihydro-1H-isoquinoline
CID 171394806
1,2-dihydroperoxyethyne;3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanamide
CID 160889405
1-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 10430189
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
2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-heptylacetamide
CID 73356769
7-[2-acetyloxy-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoyl]oxyheptyl 2-acetyloxy-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoate
CID 10056923
N-cyclohexyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylacetamide
CID 44564036
2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 22742567
2-(benzenesulfonyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 20787863
N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 10185596
2-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[methoxy(phenyl)methyl]acetamide
CID 139968420

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (CID 3100778) is 1-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is CCN1CCc2cc(OC)c(OC)cc2C1Cc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The InChIKey is LEMXXRFPPUUCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4/c1-6-23-10-9-16-13-21(26-4)22(27-5)14-17(16)18(23)11-15-7-8-19(24-2)20(12-15)25-3/h7-8,12-14,18H,6,9-11H2,1-5H3.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
1-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 371.48 g/mol, XLogP of 3.88, 7 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]-2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 3100778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).