(2S,9R,13S,17S)-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one

C15H24N2O2 — CID 138106884

IUPAC(2S,9R,13S,17S)-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
SMILESO=C1CCC[C@H]2C3CCC[N@@+]4([O-])CCC[C@H](CN12)[C@@H]34
InChIInChI=1S/C15H24N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h11-13,15H,1-10H2/t11-,12?,13+,15+,17+/m1/s1
InChIKeyXVPBINOPNYFXID-WXRXMVCFSA-N
MW264.37 g/mol
LogP1.88
Rot. Bonds

About (2S,9R,13S,17S)-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one

(2S,9R,13S,17S)-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one (PubChem CID 138106884) has the molecular formula C15H24N2O2 and a molecular weight of 264.37 g/mol. Its IUPAC name is (2S,9R,13S,17S)-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one.

Molecular Properties

Compound Name(2S,9R,13S,17S)-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
PubChem CID138106884
Molecular FormulaC15H24N2O2
Molecular Weight264.37 g/mol
Exact Mass264.18
IUPAC Name(2S,9R,13S,17S)-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
SMILESO=C1CCC[C@H]2C3CCC[N@@+]4([O-])CCC[C@H](CN12)[C@@H]34
InChIInChI=1S/C15H24N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h11-13,15H,1-10H2/t11-,12?,13+,15+,17+/m1/s1
InChIKeyXVPBINOPNYFXID-WXRXMVCFSA-N
XLogP1.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-13-ethyl-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one iodide
CID 44655766
(1S,2S,9S,10R,14R)-14-oxido-7-aza-14-azoniatetracyclo[7.6.1.02,7.010,14]hexadecan-6-one
CID 163184629
(2R,17R)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
CID 5271983
(1R,2R,9R,17R)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
CID 6350977
(1R,2R,9S,10S)-16-hydroxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one
CID 56927844
(10aR)-10-ethenyl-2,5,5a,6,7,8,9,9a,10,10a-decahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one
CID 143497139
(1R,2R,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one
CID 163184988
(1R,2R,9R,10R)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one
CID 6101749
(1R,2R,9R)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one
CID 134715220
(1R,2R,9S,10S,16R)-16-propan-2-yl-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one
CID 14396427
(1R,2S,9R,10R)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one;dihydrochloride
CID 76970776
(1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one;dihydrochloride
CID 72710652

Frequently Asked Questions

What is the IUPAC name of (2S,9R,13S,17S)-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one?
The IUPAC name of (2S,9R,13S,17S)-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one (CID 138106884) is (2S,9R,13S,17S)-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one.
What is the SMILES notation for (2S,9R,13S,17S)-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one?
The canonical SMILES for (2S,9R,13S,17S)-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one is O=C1CCC[C@H]2C3CCC[N@@+]4([O-])CCC[C@H](CN12)[C@@H]34.
What is the InChIKey of (2S,9R,13S,17S)-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one?
The InChIKey is XVPBINOPNYFXID-WXRXMVCFSA-N. The full InChI is InChI=1S/C15H24N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h11-13,15H,1-10H2/t11-,12?,13+,15+,17+/m1/s1.
What are the key properties of (2S,9R,13S,17S)-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one?
(2S,9R,13S,17S)-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one has a molecular weight of 264.37 g/mol, XLogP of 1.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,9R,13S,17S)-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one is sourced from PubChem (CID 138106884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).