(1S,2S,4R,5S,6R,9S)-5-hydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one

C16H25NO2 — CID 163074327

IUPAC(1S,2S,4R,5S,6R,9S)-5-hydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one
SMILESC[C@@H]1C[C@@H]2N3CCC[C@@H]4C(=O)C[C@@H]([C@H]1O)[C@@]42CCC3
InChIInChI=1S/C16H25NO2/c1-10-8-14-16-5-3-7-17(14)6-2-4-11(16)13(18)9-12(16)15(10)19/h10-12,14-15,19H,2-9H2,1H3/t10-,11-,12+,14+,15+,16-/m1/s1
InChIKeyXNCXDSDAGLUGEE-KVDRPIETSA-N
MW263.38 g/mol
LogP1.84
Rot. Bonds

About (1S,2S,4R,5S,6R,9S)-5-hydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one

(1S,2S,4R,5S,6R,9S)-5-hydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one (PubChem CID 163074327) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is (1S,2S,4R,5S,6R,9S)-5-hydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one.

Molecular Properties

Compound Name(1S,2S,4R,5S,6R,9S)-5-hydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one
PubChem CID163074327
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name(1S,2S,4R,5S,6R,9S)-5-hydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one
SMILESC[C@@H]1C[C@@H]2N3CCC[C@@H]4C(=O)C[C@@H]([C@H]1O)[C@@]42CCC3
InChIInChI=1S/C16H25NO2/c1-10-8-14-16-5-3-7-17(14)6-2-4-11(16)13(18)9-12(16)15(10)19/h10-12,14-15,19H,2-9H2,1H3/t10-,11-,12+,14+,15+,16-/m1/s1
InChIKeyXNCXDSDAGLUGEE-KVDRPIETSA-N
XLogP1.84
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,5S,6R,9S)-5-hydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one?
The IUPAC name of (1S,2S,4R,5S,6R,9S)-5-hydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one (CID 163074327) is (1S,2S,4R,5S,6R,9S)-5-hydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one.
What is the SMILES notation for (1S,2S,4R,5S,6R,9S)-5-hydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one?
The canonical SMILES for (1S,2S,4R,5S,6R,9S)-5-hydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one is C[C@@H]1C[C@@H]2N3CCC[C@@H]4C(=O)C[C@@H]([C@H]1O)[C@@]42CCC3.
What is the InChIKey of (1S,2S,4R,5S,6R,9S)-5-hydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one?
The InChIKey is XNCXDSDAGLUGEE-KVDRPIETSA-N. The full InChI is InChI=1S/C16H25NO2/c1-10-8-14-16-5-3-7-17(14)6-2-4-11(16)13(18)9-12(16)15(10)19/h10-12,14-15,19H,2-9H2,1H3/t10-,11-,12+,14+,15+,16-/m1/s1.
What are the key properties of (1S,2S,4R,5S,6R,9S)-5-hydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one?
(1S,2S,4R,5S,6R,9S)-5-hydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one has a molecular weight of 263.38 g/mol, XLogP of 1.84, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,5S,6R,9S)-5-hydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one is sourced from PubChem (CID 163074327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).