(1R,9R)-11-[(2S)-2-hydroxypropyl]-11-methyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C15H23N2O2+ — CID 6955436

IUPAC(1R,9R)-11-[(2S)-2-hydroxypropyl]-11-methyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESC[C@H](O)C[N+]1(C)C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C15H23N2O2/c1-11(18)8-17(2)9-12-6-13(10-17)14-4-3-5-15(19)16(14)7-12/h3-5,11-13,18H,6-10H2,1-2H3/q+1/t11-,12+,13+,17?/m0/s1
InChIKeyYHYFKNRSINQAGF-NTADQGDRSA-N
MW263.36 g/mol
LogP0.79
Rot. Bonds2

About (1R,9R)-11-[(2S)-2-hydroxypropyl]-11-methyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9R)-11-[(2S)-2-hydroxypropyl]-11-methyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 6955436) has the molecular formula C15H23N2O2+ and a molecular weight of 263.36 g/mol. Its IUPAC name is (1R,9R)-11-[(2S)-2-hydroxypropyl]-11-methyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9R)-11-[(2S)-2-hydroxypropyl]-11-methyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID6955436
Molecular FormulaC15H23N2O2+
Molecular Weight263.36 g/mol
Exact Mass263.18
IUPAC Name(1R,9R)-11-[(2S)-2-hydroxypropyl]-11-methyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESC[C@H](O)C[N+]1(C)C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C15H23N2O2/c1-11(18)8-17(2)9-12-6-13(10-17)14-4-3-5-15(19)16(14)7-12/h3-5,11-13,18H,6-10H2,1-2H3/q+1/t11-,12+,13+,17?/m0/s1
InChIKeyYHYFKNRSINQAGF-NTADQGDRSA-N
XLogP0.79
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

11-(2-hydroxypropyl)-11-methyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3726930
(1R,9R,11S)-11-[(2R)-2-hydroxypropyl]-11-methyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 124839544
(1S,9R)-11-[(3R)-3-hydroxy-2-oxobutyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163008891
11-ethoxy-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162911611
(1R,9S)-11-(111C)methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 10655771
11-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171157233
(1R,9R)-11-[(2S)-3-chloro-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6941987
(1S,9S)-11-hydroxy-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163157728
[1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propan-2-yl]azanium chloride
CID 44661639
(1S)-11-(2-hydroxy-2-phenylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171157031
(1S,9R)-11-[(2S)-2-aminopropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 44667831
11-methyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3402072

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-11-[(2S)-2-hydroxypropyl]-11-methyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9R)-11-[(2S)-2-hydroxypropyl]-11-methyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 6955436) is (1R,9R)-11-[(2S)-2-hydroxypropyl]-11-methyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9R)-11-[(2S)-2-hydroxypropyl]-11-methyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9R)-11-[(2S)-2-hydroxypropyl]-11-methyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is C[C@H](O)C[N+]1(C)C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2.
What is the InChIKey of (1R,9R)-11-[(2S)-2-hydroxypropyl]-11-methyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is YHYFKNRSINQAGF-NTADQGDRSA-N. The full InChI is InChI=1S/C15H23N2O2/c1-11(18)8-17(2)9-12-6-13(10-17)14-4-3-5-15(19)16(14)7-12/h3-5,11-13,18H,6-10H2,1-2H3/q+1/t11-,12+,13+,17?/m0/s1.
What are the key properties of (1R,9R)-11-[(2S)-2-hydroxypropyl]-11-methyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9R)-11-[(2S)-2-hydroxypropyl]-11-methyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 263.36 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-11-[(2S)-2-hydroxypropyl]-11-methyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 6955436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).