tert-butyl-[(S)-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-phenylmethoxy]-dimethylsilane

C24H33NO3Si — CID 102577252

IUPACtert-butyl-[(S)-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-phenylmethoxy]-dimethylsilane
SMILESCOc1cc2c(cc1OC)C([C@@H](O[Si](C)(C)C(C)(C)C)c1ccccc1)=NCC2
InChIInChI=1S/C24H33NO3Si/c1-24(2,3)29(6,7)28-23(17-11-9-8-10-12-17)22-19-16-21(27-5)20(26-4)15-18(19)13-14-25-22/h8-12,15-16,23H,13-14H2,1-7H3/t23-/m0/s1
InChIKeyBMJOOCQBIPTYGT-QHCPKHFHSA-N
MW411.62 g/mol
LogP5.81
Rot. Bonds6

About tert-butyl-[(S)-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-phenylmethoxy]-dimethylsilane

tert-butyl-[(S)-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-phenylmethoxy]-dimethylsilane (PubChem CID 102577252) has the molecular formula C24H33NO3Si and a molecular weight of 411.62 g/mol. Its IUPAC name is tert-butyl-[(S)-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-phenylmethoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(S)-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-phenylmethoxy]-dimethylsilane
PubChem CID102577252
Molecular FormulaC24H33NO3Si
Molecular Weight411.62 g/mol
Exact Mass411.22
IUPAC Nametert-butyl-[(S)-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-phenylmethoxy]-dimethylsilane
SMILESCOc1cc2c(cc1OC)C([C@@H](O[Si](C)(C)C(C)(C)C)c1ccccc1)=NCC2
InChIInChI=1S/C24H33NO3Si/c1-24(2,3)29(6,7)28-23(17-11-9-8-10-12-17)22-19-16-21(27-5)20(26-4)15-18(19)13-14-25-22/h8-12,15-16,23H,13-14H2,1-7H3/t23-/m0/s1
InChIKeyBMJOOCQBIPTYGT-QHCPKHFHSA-N
XLogP5.81
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.62
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(S)-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-phenylmethoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(S)-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-phenylmethoxy]-dimethylsilane (CID 102577252) is tert-butyl-[(S)-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-phenylmethoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(S)-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-phenylmethoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(S)-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-phenylmethoxy]-dimethylsilane is COc1cc2c(cc1OC)C([C@@H](O[Si](C)(C)C(C)(C)C)c1ccccc1)=NCC2.
What is the InChIKey of tert-butyl-[(S)-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-phenylmethoxy]-dimethylsilane?
The InChIKey is BMJOOCQBIPTYGT-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H33NO3Si/c1-24(2,3)29(6,7)28-23(17-11-9-8-10-12-17)22-19-16-21(27-5)20(26-4)15-18(19)13-14-25-22/h8-12,15-16,23H,13-14H2,1-7H3/t23-/m0/s1.
What are the key properties of tert-butyl-[(S)-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-phenylmethoxy]-dimethylsilane?
tert-butyl-[(S)-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-phenylmethoxy]-dimethylsilane has a molecular weight of 411.62 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(S)-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-phenylmethoxy]-dimethylsilane is sourced from PubChem (CID 102577252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).