4-[7-[tert-butyl(dimethyl)silyl]oxy-4-oxaspiro[2.51]tetrapentacontan-5-yl]pyridin-3-amine

C64H122N2O2Si — CID 87091704

IUPAC4-[7-[tert-butyl(dimethyl)silyl]oxy-4-oxaspiro[2.51]tetrapentacontan-5-yl]pyridin-3-amine
SMILESCC(C)(C)[Si](C)(C)OC1CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC2(CC2)OC(c2ccncc2N)C1
InChIInChI=1S/C64H122N2O2Si/c1-63(2,3)69(4,5)68-59-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-53-64(54-55-64)67-62(57-59)60-52-56-66-58-61(60)65/h52,56,58-59,62H,6-51,53-55,57,65H2,1-5H3
InChIKeyVOHWCCDHAHUFBG-UHFFFAOYSA-N
MW979.78 g/mol
LogP22.38
Rot. Bonds3

About 4-[7-[tert-butyl(dimethyl)silyl]oxy-4-oxaspiro[2.51]tetrapentacontan-5-yl]pyridin-3-amine

4-[7-[tert-butyl(dimethyl)silyl]oxy-4-oxaspiro[2.51]tetrapentacontan-5-yl]pyridin-3-amine (PubChem CID 87091704) has the molecular formula C64H122N2O2Si and a molecular weight of 979.78 g/mol. Its IUPAC name is 4-[7-[tert-butyl(dimethyl)silyl]oxy-4-oxaspiro[2.51]tetrapentacontan-5-yl]pyridin-3-amine.

Molecular Properties

Compound Name4-[7-[tert-butyl(dimethyl)silyl]oxy-4-oxaspiro[2.51]tetrapentacontan-5-yl]pyridin-3-amine
PubChem CID87091704
Molecular FormulaC64H122N2O2Si
Molecular Weight979.78 g/mol
Exact Mass978.93
IUPAC Name4-[7-[tert-butyl(dimethyl)silyl]oxy-4-oxaspiro[2.51]tetrapentacontan-5-yl]pyridin-3-amine
SMILESCC(C)(C)[Si](C)(C)OC1CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC2(CC2)OC(c2ccncc2N)C1
InChIInChI=1S/C64H122N2O2Si/c1-63(2,3)69(4,5)68-59-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-53-64(54-55-64)67-62(57-59)60-52-56-66-58-61(60)65/h52,56,58-59,62H,6-51,53-55,57,65H2,1-5H3
InChIKeyVOHWCCDHAHUFBG-UHFFFAOYSA-N
XLogP22.38
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.78
LogP ≤ 522.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4R,5R,6R)-6-(3-amino-4-pyridinyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-2,3-dimethyloxan-3-ol
CID 66652362
(+/-)6-(3-aminopyridin-4-yl)-4-(tert-butyldimethylsilyloxy)-5-fluoro-2,3-dimethyltetrahydro-2H-pyran-3-ol
CID 66653004
4-[(2R,4R,6S)-4-amino-6-(1-fluoroethyl)oxan-2-yl]pyridin-3-amine
CID 67208366
(2R,3R,4R,6R)-6-(3-aminopyridin-4-yl)-4-(tert-butyldimethylsilyloxy)-2-ethyltetrahydro-2H-pyran-3-yl trifluoromethanesulfonate
CID 86682546
[(2R,3R,4S,6R)-6-(3-amino-4-pyridinyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyloxan-3-yl] trifluoromethanesulfonate
CID 87090984
[6-(3-Amino-4-pyridinyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyloxan-3-yl] trifluoromethanesulfonate
CID 87090985
(2R,3R,4S,5S,6S)-6-(3-amino-4-pyridinyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-2,3-dimethyloxan-3-ol
CID 89523467
[(6R)-6-(3-amino-4-pyridinyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyloxan-3-yl] trifluoromethanesulfonate
CID 123412943
6-(4-Methoxyoxan-4-yl)pyridin-3-amine
CID 45104865
rel-4-((3S,5S)-3-((tert-Butyldimethylsilyl)oxy)-5-methylcyclohex-1-en-1-yl)pyridin-3-amine
CID 59226510
1-[5-(Tert-butyldimethylsilanyloxymethyl)pyridin-2-yl]cyclopropylamine
CID 59406983
(+/-)4-(6-methyl-4-(triethylsilyloxy)-3,6-dihydro-2H-pyran-2-yl)-3-nitropyridine
CID 66652024

Frequently Asked Questions

What is the IUPAC name of 4-[7-[tert-butyl(dimethyl)silyl]oxy-4-oxaspiro[2.51]tetrapentacontan-5-yl]pyridin-3-amine?
The IUPAC name of 4-[7-[tert-butyl(dimethyl)silyl]oxy-4-oxaspiro[2.51]tetrapentacontan-5-yl]pyridin-3-amine (CID 87091704) is 4-[7-[tert-butyl(dimethyl)silyl]oxy-4-oxaspiro[2.51]tetrapentacontan-5-yl]pyridin-3-amine.
What is the SMILES notation for 4-[7-[tert-butyl(dimethyl)silyl]oxy-4-oxaspiro[2.51]tetrapentacontan-5-yl]pyridin-3-amine?
The canonical SMILES for 4-[7-[tert-butyl(dimethyl)silyl]oxy-4-oxaspiro[2.51]tetrapentacontan-5-yl]pyridin-3-amine is CC(C)(C)[Si](C)(C)OC1CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC2(CC2)OC(c2ccncc2N)C1.
What is the InChIKey of 4-[7-[tert-butyl(dimethyl)silyl]oxy-4-oxaspiro[2.51]tetrapentacontan-5-yl]pyridin-3-amine?
The InChIKey is VOHWCCDHAHUFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H122N2O2Si/c1-63(2,3)69(4,5)68-59-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-53-64(54-55-64)67-62(57-59)60-52-56-66-58-61(60)65/h52,56,58-59,62H,6-51,53-55,57,65H2,1-5H3.
What are the key properties of 4-[7-[tert-butyl(dimethyl)silyl]oxy-4-oxaspiro[2.51]tetrapentacontan-5-yl]pyridin-3-amine?
4-[7-[tert-butyl(dimethyl)silyl]oxy-4-oxaspiro[2.51]tetrapentacontan-5-yl]pyridin-3-amine has a molecular weight of 979.78 g/mol, XLogP of 22.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[tert-butyl(dimethyl)silyl]oxy-4-oxaspiro[2.51]tetrapentacontan-5-yl]pyridin-3-amine is sourced from PubChem (CID 87091704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).