1-[4-(4-bromo-3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanone

C20H30BrNO3Si — CID 140810870

IUPAC1-[4-(4-bromo-3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanone
SMILESCOc1cc(C2=CCN(C(=O)CO[Si](C)(C)C(C)(C)C)CC2)ccc1Br
InChIInChI=1S/C20H30BrNO3Si/c1-20(2,3)26(5,6)25-14-19(23)22-11-9-15(10-12-22)16-7-8-17(21)18(13-16)24-4/h7-9,13H,10-12,14H2,1-6H3
InChIKeyVFMXZIRQBVRPNM-UHFFFAOYSA-N
MW440.45 g/mol
LogP5.10
Rot. Bonds5

About 1-[4-(4-bromo-3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanone

1-[4-(4-bromo-3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanone (PubChem CID 140810870) has the molecular formula C20H30BrNO3Si and a molecular weight of 440.45 g/mol. Its IUPAC name is 1-[4-(4-bromo-3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanone.

Molecular Properties

Compound Name1-[4-(4-bromo-3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanone
PubChem CID140810870
Molecular FormulaC20H30BrNO3Si
Molecular Weight440.45 g/mol
Exact Mass439.12
IUPAC Name1-[4-(4-bromo-3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanone
SMILESCOc1cc(C2=CCN(C(=O)CO[Si](C)(C)C(C)(C)C)CC2)ccc1Br
InChIInChI=1S/C20H30BrNO3Si/c1-20(2,3)26(5,6)25-14-19(23)22-11-9-15(10-12-22)16-7-8-17(21)18(13-16)24-4/h7-9,13H,10-12,14H2,1-6H3
InChIKeyVFMXZIRQBVRPNM-UHFFFAOYSA-N
XLogP5.10
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.45
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-methoxy-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 118464905
tert-butyl 4-(5-bromo-4-methoxy-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 90326965
1-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 142929013
[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 3,4,5-trimethoxybenzoate
CID 9201424
[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] acetate
CID 140988563
tert-butyl 4-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 67083201
tert-butyl N-[[4-[4-[5-[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-methoxyphenyl]-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-3-methoxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 174166674
4-[4-[5-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl]-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-3-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide;2,2,2-trifluoroacetic acid
CID 174204244
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 8786562
tert-butyl 7-bromo-6-(3,4-dimethoxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyrazine-5-carboxylate
CID 154640975
[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 9200354
[4-[2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(furan-2-yl)methanone
CID 155524996

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromo-3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanone?
The IUPAC name of 1-[4-(4-bromo-3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanone (CID 140810870) is 1-[4-(4-bromo-3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanone.
What is the SMILES notation for 1-[4-(4-bromo-3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanone?
The canonical SMILES for 1-[4-(4-bromo-3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanone is COc1cc(C2=CCN(C(=O)CO[Si](C)(C)C(C)(C)C)CC2)ccc1Br.
What is the InChIKey of 1-[4-(4-bromo-3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanone?
The InChIKey is VFMXZIRQBVRPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BrNO3Si/c1-20(2,3)26(5,6)25-14-19(23)22-11-9-15(10-12-22)16-7-8-17(21)18(13-16)24-4/h7-9,13H,10-12,14H2,1-6H3.
What are the key properties of 1-[4-(4-bromo-3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanone?
1-[4-(4-bromo-3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanone has a molecular weight of 440.45 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromo-3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanone is sourced from PubChem (CID 140810870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).