2-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyloct-7-en-1-ynyl]-5-fluoro-6-piperidin-1-ylpyridine-3-carbaldehyde

C27H41FN2O2Si — CID 135034808

IUPAC2-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyloct-7-en-1-ynyl]-5-fluoro-6-piperidin-1-ylpyridine-3-carbaldehyde
SMILESC=CCC(C)(C)C(CC#Cc1nc(N2CCCCC2)c(F)cc1C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H41FN2O2Si/c1-9-16-27(5,6)24(32-33(7,8)26(2,3)4)15-13-14-23-21(20-31)19-22(28)25(29-23)30-17-11-10-12-18-30/h9,19-20,24H,1,10-12,15-18H2,2-8H3
InChIKeyHSIHGHLDYVNQIK-UHFFFAOYSA-N
MW472.72 g/mol
LogP6.76
Rot. Bonds8

About 2-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyloct-7-en-1-ynyl]-5-fluoro-6-piperidin-1-ylpyridine-3-carbaldehyde

2-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyloct-7-en-1-ynyl]-5-fluoro-6-piperidin-1-ylpyridine-3-carbaldehyde (PubChem CID 135034808) has the molecular formula C27H41FN2O2Si and a molecular weight of 472.72 g/mol. Its IUPAC name is 2-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyloct-7-en-1-ynyl]-5-fluoro-6-piperidin-1-ylpyridine-3-carbaldehyde.

Molecular Properties

Compound Name2-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyloct-7-en-1-ynyl]-5-fluoro-6-piperidin-1-ylpyridine-3-carbaldehyde
PubChem CID135034808
Molecular FormulaC27H41FN2O2Si
Molecular Weight472.72 g/mol
Exact Mass472.29
IUPAC Name2-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyloct-7-en-1-ynyl]-5-fluoro-6-piperidin-1-ylpyridine-3-carbaldehyde
SMILESC=CCC(C)(C)C(CC#Cc1nc(N2CCCCC2)c(F)cc1C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H41FN2O2Si/c1-9-16-27(5,6)24(32-33(7,8)26(2,3)4)15-13-14-23-21(20-31)19-22(28)25(29-23)30-17-11-10-12-18-30/h9,19-20,24H,1,10-12,15-18H2,2-8H3
InChIKeyHSIHGHLDYVNQIK-UHFFFAOYSA-N
XLogP6.76
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.72
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Fluoro-2-hex-1-ynyl-6-piperidin-1-ylpyridine-3-carbaldehyde
CID 135019983
5-Fluoro-2-(2-oxohexyl)-6-piperidin-1-ylpyridine-3-carbaldehyde
CID 135019984
Diethyl 2-but-3-enyl-2-[3-(5-fluoro-3-formyl-6-piperidin-1-yl-2-pyridinyl)prop-2-ynyl]propanedioate
CID 135019985
Diethyl 2-but-2-ynyl-2-[3-(5-fluoro-3-formyl-6-piperidin-1-yl-2-pyridinyl)prop-2-ynyl]propanedioate
CID 135019989
6-(4,4-Difluoropiperidin-1-yl)-2-methylnicotinaldehyde
CID 168665758
6-(3,3-Difluoropiperidin-1-yl)-2-methylnicotinaldehyde
CID 168665768
1-[2,5-Dimethyl-6-[4-[(1-methylcyclobutyl)methoxy]piperidin-1-yl]-3-pyridinyl]ethanone
CID 145341726
6-[4-[Tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-3-methylpyridine-2-carbaldehyde
CID 174748101
2-Methyl-6-(piperidin-1-yl)nicotinaldehyde
CID 102546212
6-(4-Cyclohexyloxypiperidin-1-yl)-2-methylpyridine-3-carbaldehyde
CID 144482302
2-Methyl-6-(4-methylpiperidin-1-yl)nicotinaldehyde
CID 168665752
2-Methyl-6-(3-methylpiperidin-1-yl)nicotinaldehyde
CID 168665762

Frequently Asked Questions

What is the IUPAC name of 2-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyloct-7-en-1-ynyl]-5-fluoro-6-piperidin-1-ylpyridine-3-carbaldehyde?
The IUPAC name of 2-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyloct-7-en-1-ynyl]-5-fluoro-6-piperidin-1-ylpyridine-3-carbaldehyde (CID 135034808) is 2-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyloct-7-en-1-ynyl]-5-fluoro-6-piperidin-1-ylpyridine-3-carbaldehyde.
What is the SMILES notation for 2-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyloct-7-en-1-ynyl]-5-fluoro-6-piperidin-1-ylpyridine-3-carbaldehyde?
The canonical SMILES for 2-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyloct-7-en-1-ynyl]-5-fluoro-6-piperidin-1-ylpyridine-3-carbaldehyde is C=CCC(C)(C)C(CC#Cc1nc(N2CCCCC2)c(F)cc1C=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyloct-7-en-1-ynyl]-5-fluoro-6-piperidin-1-ylpyridine-3-carbaldehyde?
The InChIKey is HSIHGHLDYVNQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41FN2O2Si/c1-9-16-27(5,6)24(32-33(7,8)26(2,3)4)15-13-14-23-21(20-31)19-22(28)25(29-23)30-17-11-10-12-18-30/h9,19-20,24H,1,10-12,15-18H2,2-8H3.
What are the key properties of 2-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyloct-7-en-1-ynyl]-5-fluoro-6-piperidin-1-ylpyridine-3-carbaldehyde?
2-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyloct-7-en-1-ynyl]-5-fluoro-6-piperidin-1-ylpyridine-3-carbaldehyde has a molecular weight of 472.72 g/mol, XLogP of 6.76, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyloct-7-en-1-ynyl]-5-fluoro-6-piperidin-1-ylpyridine-3-carbaldehyde is sourced from PubChem (CID 135034808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).