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

C34H54N2O6Si — CID 10699036

IUPAC1-[(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
SMILESCOC[C@@H](/N=C\N1CCc2cc(OC)c(OC)cc2[C@@H]1Cc1ccc(OC)c(OC)c1CO[Si](C)(C)C(C)(C)C)C(C)C
InChIInChI=1S/C34H54N2O6Si/c1-23(2)28(21-37-6)35-22-36-16-15-25-18-31(39-8)32(40-9)19-26(25)29(36)17-24-13-14-30(38-7)33(41-10)27(24)20-42-43(11,12)34(3,4)5/h13-14,18-19,22-23,28-29H,15-17,20-21H2,1-12H3/b35-22-/t28-,29+/m1/s1
InChIKeyOUBSJMHEBQMFQI-QSAIURLBSA-N
MW614.90 g/mol
LogP7.08
Rot. Bonds14

About 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

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 (PubChem CID 10699036) has the molecular formula C34H54N2O6Si and a molecular weight of 614.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID10699036
Molecular FormulaC34H54N2O6Si
Molecular Weight614.90 g/mol
Exact Mass614.38
IUPAC Name1-[(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
SMILESCOC[C@@H](/N=C\N1CCc2cc(OC)c(OC)cc2[C@@H]1Cc1ccc(OC)c(OC)c1CO[Si](C)(C)C(C)(C)C)C(C)C
InChIInChI=1S/C34H54N2O6Si/c1-23(2)28(21-37-6)35-22-36-16-15-25-18-31(39-8)32(40-9)19-26(25)29(36)17-24-13-14-30(38-7)33(41-10)27(24)20-42-43(11,12)34(3,4)5/h13-14,18-19,22-23,28-29H,15-17,20-21H2,1-12H3/b35-22-/t28-,29+/m1/s1
InChIKeyOUBSJMHEBQMFQI-QSAIURLBSA-N
XLogP7.08
TPSA70.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.90
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC[C@@H](/N=C\N1CCc2cc(OC)c(OC)cc2[C@@H]1Cc1ccc(OC)c(OC)c1CO[Si](C)(C)C(C)(C)C)C(C)C.
What is the InChIKey of 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?
The InChIKey is OUBSJMHEBQMFQI-QSAIURLBSA-N. The full InChI is InChI=1S/C34H54N2O6Si/c1-23(2)28(21-37-6)35-22-36-16-15-25-18-31(39-8)32(40-9)19-26(25)29(36)17-24-13-14-30(38-7)33(41-10)27(24)20-42-43(11,12)34(3,4)5/h13-14,18-19,22-23,28-29H,15-17,20-21H2,1-12H3/b35-22-/t28-,29+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 614.90 g/mol, XLogP of 7.08, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10699036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).