[(1R,2R,10S,11S,13S,15R)-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] acetate

C18H29NO2 — CID 162954460

IUPAC[(1R,2R,10S,11S,13S,15R)-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H]2C[C@@H](C)C[C@]34[C@@H]2CCCN3CCC[C@H]14
InChIInChI=1S/C18H29NO2/c1-12-9-14-10-17(21-13(2)20)16-6-4-8-19-7-3-5-15(14)18(16,19)11-12/h12,14-17H,3-11H2,1-2H3/t12-,14+,15-,16-,17+,18-/m1/s1
InChIKeySZELUKCBWALJTL-JGPLCVHZSA-N
MW291.43 g/mol
LogP3.23
Rot. Bonds1

About [(1R,2R,10S,11S,13S,15R)-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] acetate

[(1R,2R,10S,11S,13S,15R)-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] acetate (PubChem CID 162954460) has the molecular formula C18H29NO2 and a molecular weight of 291.43 g/mol. Its IUPAC name is [(1R,2R,10S,11S,13S,15R)-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,10S,11S,13S,15R)-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] acetate
PubChem CID162954460
Molecular FormulaC18H29NO2
Molecular Weight291.43 g/mol
Exact Mass291.22
IUPAC Name[(1R,2R,10S,11S,13S,15R)-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H]2C[C@@H](C)C[C@]34[C@@H]2CCCN3CCC[C@H]14
InChIInChI=1S/C18H29NO2/c1-12-9-14-10-17(21-13(2)20)16-6-4-8-19-7-3-5-15(14)18(16,19)11-12/h12,14-17H,3-11H2,1-2H3/t12-,14+,15-,16-,17+,18-/m1/s1
InChIKeySZELUKCBWALJTL-JGPLCVHZSA-N
XLogP3.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.43
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1R,2R,10S,11S,13S,15R)-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] acetate with MolForge

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Related Compounds

(14-acetyloxy-3-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl) acetate
CID 162921888
(1R,2R,10S,13S)-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-one
CID 6710668
(15R)-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-one
CID 171345971
[(1R,2S,10S,11R,13S,14R,15S)-2,14-dihydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] acetate
CID 22525096
15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecane-11,12-diol
CID 14589221
(1R,2R,10S,11S,12S,13R,15R)-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecane-11,12-diol
CID 14589222
[(10S)-12-acetyloxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 10074603
[(1S,2R,10R,13R,14S,15R)-15-methyl-11-oxo-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-14-yl] acetate
CID 162942299
[(1R,2R,10S,11S,12S,13S,15R)-12-acetyloxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] 3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 21458090
(1R,2R,3S,10S,13R,15R)-3-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-one
CID 21457278
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
1-azabicyclo[3.2.2]nonan-4-yl acetate
CID 118254768

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,10S,11S,13S,15R)-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] acetate?
The IUPAC name of [(1R,2R,10S,11S,13S,15R)-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] acetate (CID 162954460) is [(1R,2R,10S,11S,13S,15R)-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] acetate.
What is the SMILES notation for [(1R,2R,10S,11S,13S,15R)-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] acetate?
The canonical SMILES for [(1R,2R,10S,11S,13S,15R)-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] acetate is CC(=O)O[C@H]1C[C@@H]2C[C@@H](C)C[C@]34[C@@H]2CCCN3CCC[C@H]14.
What is the InChIKey of [(1R,2R,10S,11S,13S,15R)-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] acetate?
The InChIKey is SZELUKCBWALJTL-JGPLCVHZSA-N. The full InChI is InChI=1S/C18H29NO2/c1-12-9-14-10-17(21-13(2)20)16-6-4-8-19-7-3-5-15(14)18(16,19)11-12/h12,14-17H,3-11H2,1-2H3/t12-,14+,15-,16-,17+,18-/m1/s1.
What are the key properties of [(1R,2R,10S,11S,13S,15R)-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] acetate?
[(1R,2R,10S,11S,13S,15R)-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] acetate has a molecular weight of 291.43 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,10S,11S,13S,15R)-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] acetate is sourced from PubChem (CID 162954460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).