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

C21H34N2O3 — CID 11728169

IUPAC1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]methanimine
SMILESCOc1cc2c(cc1OC)CN(/C=N/[C@H](COC(C)(C)C)C(C)C)CC2
InChIInChI=1S/C21H34N2O3/c1-15(2)18(13-26-21(3,4)5)22-14-23-9-8-16-10-19(24-6)20(25-7)11-17(16)12-23/h10-11,14-15,18H,8-9,12-13H2,1-7H3/b22-14+/t18-/m1/s1
InChIKeyBODFJJUURHGGQT-SDLXJUDFSA-N
MW362.51 g/mol
LogP3.93
Rot. Bonds7

About 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

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 (PubChem CID 11728169) has the molecular formula C21H34N2O3 and a molecular weight of 362.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]methanimine
PubChem CID11728169
Molecular FormulaC21H34N2O3
Molecular Weight362.51 g/mol
Exact Mass362.26
IUPAC Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]methanimine
SMILESCOc1cc2c(cc1OC)CN(/C=N/[C@H](COC(C)(C)C)C(C)C)CC2
InChIInChI=1S/C21H34N2O3/c1-15(2)18(13-26-21(3,4)5)22-14-23-9-8-16-10-19(24-6)20(25-7)11-17(16)12-23/h10-11,14-15,18H,8-9,12-13H2,1-7H3/b22-14+/t18-/m1/s1
InChIKeyBODFJJUURHGGQT-SDLXJUDFSA-N
XLogP3.93
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 53.93
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-(1-methoxy-3-methylbutan-2-yl)methanimine
CID 85215392
1-[(5S)-5-[(3,4-dimethoxyphenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]-N-[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]methanimine
CID 135048604
6,7-dimethoxy-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-3,4-dihydro-1H-isoquinoline
CID 162476741
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
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-amine
CID 54942886
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-2-amine
CID 43199554
7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbaldehyde
CID 15496948
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methylbutanal
CID 62276756
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methylbutan-2-yloxy)propan-2-ol;hydrochloride
CID 16958216
2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbutan-1-ol
CID 64791802
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropanenitrile
CID 94283341

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(cc1OC)CN(/C=N/[C@H](COC(C)(C)C)C(C)C)CC2.
What is the InChIKey of 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?
The InChIKey is BODFJJUURHGGQT-SDLXJUDFSA-N. The full InChI is InChI=1S/C21H34N2O3/c1-15(2)18(13-26-21(3,4)5)22-14-23-9-8-16-10-19(24-6)20(25-7)11-17(16)12-23/h10-11,14-15,18H,8-9,12-13H2,1-7H3/b22-14+/t18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 362.51 g/mol, XLogP of 3.93, 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-[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]methanimine is sourced from PubChem (CID 11728169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).