1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(1-methoxy-3-methylbutan-2-yl)methanimine

C18H28N2O3 — CID 85215392

IUPAC1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(1-methoxy-3-methylbutan-2-yl)methanimine
SMILESCOCC(/N=C/N1CCc2cc(OC)c(OC)cc2C1)C(C)C
InChIInChI=1S/C18H28N2O3/c1-13(2)16(11-21-3)19-12-20-7-6-14-8-17(22-4)18(23-5)9-15(14)10-20/h8-9,12-13,16H,6-7,10-11H2,1-5H3/b19-12+
InChIKeyBZTHPLPFCLKXLK-XDHOZWIPSA-N
MW320.43 g/mol
LogP2.76
Rot. Bonds7

About 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(1-methoxy-3-methylbutan-2-yl)methanimine

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(1-methoxy-3-methylbutan-2-yl)methanimine (PubChem CID 85215392) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(1-methoxy-3-methylbutan-2-yl)methanimine.

Molecular Properties

Compound Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(1-methoxy-3-methylbutan-2-yl)methanimine
PubChem CID85215392
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(1-methoxy-3-methylbutan-2-yl)methanimine
SMILESCOCC(/N=C/N1CCc2cc(OC)c(OC)cc2C1)C(C)C
InChIInChI=1S/C18H28N2O3/c1-13(2)16(11-21-3)19-12-20-7-6-14-8-17(22-4)18(23-5)9-15(14)10-20/h8-9,12-13,16H,6-7,10-11H2,1-5H3/b19-12+
InChIKeyBZTHPLPFCLKXLK-XDHOZWIPSA-N
XLogP2.76
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]methanimine
CID 11728169
1-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]methanimine
CID 15004265
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 14660144
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-2-amine
CID 43199554
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-amine
CID 54942886
1-[(1S)-1-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dimethoxyphenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(2S)-1-methoxy-3-methylbutan-2-yl]methanimine
CID 10699036
7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbaldehyde
CID 15496948
2-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methoxypropan-1-one;hydrochloride
CID 120983721
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl-trimethylsilane
CID 10085031
6,7-dimethoxy-2-[(E)-2-methylbut-2-enyl]-3,4-dihydro-1H-isoquinoline
CID 783060
propan-2-yl 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetate
CID 60690207
1-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol
CID 64819613

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(1-methoxy-3-methylbutan-2-yl)methanimine?
The IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(1-methoxy-3-methylbutan-2-yl)methanimine (CID 85215392) is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(1-methoxy-3-methylbutan-2-yl)methanimine.
What is the SMILES notation for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(1-methoxy-3-methylbutan-2-yl)methanimine?
The canonical SMILES for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(1-methoxy-3-methylbutan-2-yl)methanimine is COCC(/N=C/N1CCc2cc(OC)c(OC)cc2C1)C(C)C.
What is the InChIKey of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(1-methoxy-3-methylbutan-2-yl)methanimine?
The InChIKey is BZTHPLPFCLKXLK-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-13(2)16(11-21-3)19-12-20-7-6-14-8-17(22-4)18(23-5)9-15(14)10-20/h8-9,12-13,16H,6-7,10-11H2,1-5H3/b19-12+.
What are the key properties of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(1-methoxy-3-methylbutan-2-yl)methanimine?
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(1-methoxy-3-methylbutan-2-yl)methanimine has a molecular weight of 320.43 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(1-methoxy-3-methylbutan-2-yl)methanimine is sourced from PubChem (CID 85215392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).