(1S,9S)-11-(1-methylpiperidin-1-ium-4-yl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C17H27N3O+2 — CID 6981742

IUPAC(1S,9S)-11-(1-methylpiperidin-1-ium-4-yl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESC[NH+]1CCC([NH+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)CC1
InChIInChI=1S/C17H25N3O/c1-18-7-5-15(6-8-18)19-10-13-9-14(12-19)16-3-2-4-17(21)20(16)11-13/h2-4,13-15H,5-12H2,1H3/p+2/t13-,14+/m1/s1
InChIKeyQTYUSVDINJAGQZ-KGLIPLIRSA-P
MW289.42 g/mol
LogP-1.47
Rot. Bonds1

About (1S,9S)-11-(1-methylpiperidin-1-ium-4-yl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9S)-11-(1-methylpiperidin-1-ium-4-yl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 6981742) has the molecular formula C17H27N3O+2 and a molecular weight of 289.42 g/mol. Its IUPAC name is (1S,9S)-11-(1-methylpiperidin-1-ium-4-yl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9S)-11-(1-methylpiperidin-1-ium-4-yl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID6981742
Molecular FormulaC17H27N3O+2
Molecular Weight289.42 g/mol
Exact Mass289.21
IUPAC Name(1S,9S)-11-(1-methylpiperidin-1-ium-4-yl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESC[NH+]1CCC([NH+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)CC1
InChIInChI=1S/C17H25N3O/c1-18-7-5-15(6-8-18)19-10-13-9-14(12-19)16-3-2-4-17(21)20(16)11-13/h2-4,13-15H,5-12H2,1H3/p+2/t13-,14+/m1/s1
InChIKeyQTYUSVDINJAGQZ-KGLIPLIRSA-P
XLogP-1.47
TPSA30.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 5-1.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,9S)-11-(1-methylpiperidin-1-ium-4-yl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Launch Full Analysis

Related Compounds

11-methyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3402072
(1S,9S)-11-hydroxy-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163157728
N-[(1R,9R)-11-(1-methylpiperidin-1-ium-4-yl)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzamide
CID 9424587
(1S,9S,10R)-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one
CID 11859174
N-[4-[(1R,9R)-11-(1-methylpiperidin-1-ium-4-yl)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]phenyl]acetamide
CID 7682278
(1R,9S)-11-(111C)methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 10655771
(1R,9S)-11-(4-hydroxybut-2-ynyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7002417
iodomethane;(1S,9R)-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 18477681
(1R,9R)-5-cyclohexyl-11-(oxan-4-yl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 11941334
(1S,9S)-11-[(2-hydroxyphenyl)methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7429529
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
(1S,9S)-11-[(2R)-2-hydroxy-2-phenylethyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6953932

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-(1-methylpiperidin-1-ium-4-yl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9S)-11-(1-methylpiperidin-1-ium-4-yl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 6981742) is (1S,9S)-11-(1-methylpiperidin-1-ium-4-yl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9S)-11-(1-methylpiperidin-1-ium-4-yl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9S)-11-(1-methylpiperidin-1-ium-4-yl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is C[NH+]1CCC([NH+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)CC1.
What is the InChIKey of (1S,9S)-11-(1-methylpiperidin-1-ium-4-yl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is QTYUSVDINJAGQZ-KGLIPLIRSA-P. The full InChI is InChI=1S/C17H25N3O/c1-18-7-5-15(6-8-18)19-10-13-9-14(12-19)16-3-2-4-17(21)20(16)11-13/h2-4,13-15H,5-12H2,1H3/p+2/t13-,14+/m1/s1.
What are the key properties of (1S,9S)-11-(1-methylpiperidin-1-ium-4-yl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9S)-11-(1-methylpiperidin-1-ium-4-yl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 289.42 g/mol, XLogP of -1.47, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-(1-methylpiperidin-1-ium-4-yl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 6981742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).