1-[(1R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-prop-2-enyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

C22H33NO2Si — CID 10937576

IUPAC1-[(1R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-prop-2-enyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESC=CC[C@@H]1c2ccccc2C[C@@H](CO[Si](C)(C)C(C)(C)C)N1C(=O)C=C
InChIInChI=1S/C22H33NO2Si/c1-8-12-20-19-14-11-10-13-17(19)15-18(23(20)21(24)9-2)16-25-26(6,7)22(3,4)5/h8-11,13-14,18,20H,1-2,12,15-16H2,3-7H3/t18-,20+/m0/s1
InChIKeyHVDRMWACVNQMTJ-AZUAARDMSA-N
MW371.60 g/mol
LogP5.26
Rot. Bonds6

About 1-[(1R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-prop-2-enyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

1-[(1R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-prop-2-enyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (PubChem CID 10937576) has the molecular formula C22H33NO2Si and a molecular weight of 371.60 g/mol. Its IUPAC name is 1-[(1R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-prop-2-enyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(1R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-prop-2-enyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
PubChem CID10937576
Molecular FormulaC22H33NO2Si
Molecular Weight371.60 g/mol
Exact Mass371.23
IUPAC Name1-[(1R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-prop-2-enyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESC=CC[C@@H]1c2ccccc2C[C@@H](CO[Si](C)(C)C(C)(C)C)N1C(=O)C=C
InChIInChI=1S/C22H33NO2Si/c1-8-12-20-19-14-11-10-13-17(19)15-18(23(20)21(24)9-2)16-25-26(6,7)22(3,4)5/h8-11,13-14,18,20H,1-2,12,15-16H2,3-7H3/t18-,20+/m0/s1
InChIKeyHVDRMWACVNQMTJ-AZUAARDMSA-N
XLogP5.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.60
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-prop-2-enyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[(1R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-prop-2-enyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (CID 10937576) is 1-[(1R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-prop-2-enyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(1R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-prop-2-enyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(1R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-prop-2-enyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is C=CC[C@@H]1c2ccccc2C[C@@H](CO[Si](C)(C)C(C)(C)C)N1C(=O)C=C.
What is the InChIKey of 1-[(1R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-prop-2-enyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The InChIKey is HVDRMWACVNQMTJ-AZUAARDMSA-N. The full InChI is InChI=1S/C22H33NO2Si/c1-8-12-20-19-14-11-10-13-17(19)15-18(23(20)21(24)9-2)16-25-26(6,7)22(3,4)5/h8-11,13-14,18,20H,1-2,12,15-16H2,3-7H3/t18-,20+/m0/s1.
What are the key properties of 1-[(1R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-prop-2-enyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
1-[(1R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-prop-2-enyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one has a molecular weight of 371.60 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-prop-2-enyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 10937576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).