[(1S,3R,7S,8R,9S)-1-[(1R,3S)-3-[(6-aminopiperidin-1-ium-3-yl)methyl]cyclohexyl]-3-methyl-2-oxatricyclo[5.3.1.03,8]undecan-9-yl]azanium

C23H43N3O+2 — CID 163172098

IUPAC[(1S,3R,7S,8R,9S)-1-[(1R,3S)-3-[(6-aminopiperidin-1-ium-3-yl)methyl]cyclohexyl]-3-methyl-2-oxatricyclo[5.3.1.03,8]undecan-9-yl]azanium
SMILESC[C@@]12CCC[C@H]3C[C@@]([C@@H]4CCC[C@@H](CC5CCC(N)[NH2+]C5)C4)(C[C@H]([NH3+])[C@@H]31)O2
InChIInChI=1S/C23H41N3O/c1-22-9-3-5-17-12-23(27-22,13-19(24)21(17)22)18-6-2-4-15(11-18)10-16-7-8-20(25)26-14-16/h15-21,26H,2-14,24-25H2,1H3/p+2/t15-,16?,17-,18+,19-,20?,21+,22+,23-/m0/s1
InChIKeyAIWFXZKTKYMBBS-LSRKTUTFSA-P
MW377.62 g/mol
LogP1.79
Rot. Bonds3

About [(1S,3R,7S,8R,9S)-1-[(1R,3S)-3-[(6-aminopiperidin-1-ium-3-yl)methyl]cyclohexyl]-3-methyl-2-oxatricyclo[5.3.1.03,8]undecan-9-yl]azanium

[(1S,3R,7S,8R,9S)-1-[(1R,3S)-3-[(6-aminopiperidin-1-ium-3-yl)methyl]cyclohexyl]-3-methyl-2-oxatricyclo[5.3.1.03,8]undecan-9-yl]azanium (PubChem CID 163172098) has the molecular formula C23H43N3O+2 and a molecular weight of 377.62 g/mol. Its IUPAC name is [(1S,3R,7S,8R,9S)-1-[(1R,3S)-3-[(6-aminopiperidin-1-ium-3-yl)methyl]cyclohexyl]-3-methyl-2-oxatricyclo[5.3.1.03,8]undecan-9-yl]azanium.

Molecular Properties

Compound Name[(1S,3R,7S,8R,9S)-1-[(1R,3S)-3-[(6-aminopiperidin-1-ium-3-yl)methyl]cyclohexyl]-3-methyl-2-oxatricyclo[5.3.1.03,8]undecan-9-yl]azanium
PubChem CID163172098
Molecular FormulaC23H43N3O+2
Molecular Weight377.62 g/mol
Exact Mass377.34
IUPAC Name[(1S,3R,7S,8R,9S)-1-[(1R,3S)-3-[(6-aminopiperidin-1-ium-3-yl)methyl]cyclohexyl]-3-methyl-2-oxatricyclo[5.3.1.03,8]undecan-9-yl]azanium
SMILESC[C@@]12CCC[C@H]3C[C@@]([C@@H]4CCC[C@@H](CC5CCC(N)[NH2+]C5)C4)(C[C@H]([NH3+])[C@@H]31)O2
InChIInChI=1S/C23H41N3O/c1-22-9-3-5-17-12-23(27-22,13-19(24)21(17)22)18-6-2-4-15(11-18)10-16-7-8-20(25)26-14-16/h15-21,26H,2-14,24-25H2,1H3/p+2/t15-,16?,17-,18+,19-,20?,21+,22+,23-/m0/s1
InChIKeyAIWFXZKTKYMBBS-LSRKTUTFSA-P
XLogP1.79
TPSA79.50 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.62
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [(1S,3R,7S,8R,9S)-1-[(1R,3S)-3-[(6-aminopiperidin-1-ium-3-yl)methyl]cyclohexyl]-3-methyl-2-oxatricyclo[5.3.1.03,8]undecan-9-yl]azanium with MolForge

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Related Compounds

[(1S,4S,5R)-1-[(1R,3S)-3-[(6-aminopiperidin-1-ium-3-yl)methyl]cyclohexyl]-3,3-dimethyl-2-oxabicyclo[2.2.2]octan-5-yl]azanium
CID 163182725
[(1S,3S,4S,5R)-1-[(7S,9S)-7-[(6-aminopiperidin-1-ium-3-yl)methyl]spiro[4.5]decan-9-yl]-3-cyclohexyl-3-methyl-2-oxabicyclo[2.2.2]octan-5-yl]azanium
CID 163175643
2-[(1S,3R,7S,8R,9S)-9-amino-1-[(7S,9S)-7-[(6-aminopiperidin-3-yl)methyl]spiro[4.5]decan-9-yl]-3-methyl-2-oxatricyclo[5.3.1.03,8]undecan-9-yl]ethanol
CID 163151045
2-[5-amino-1-[3-[(6-aminopiperidin-3-yl)methyl]cyclohexyl]-3-cyclohexyl-3-methyl-2-oxabicyclo[2.2.2]octan-5-yl]ethanol
CID 163131295
[(1R,3S)-3-[(1S,4R,5R)-5-amino-3,3-dimethyl-2-oxabicyclo[2.2.2]octan-1-yl]cyclohexyl]methanol
CID 162828806
ethane;1-methyl-3-[(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane
CID 91611830
[(1R,2R,6S,7S,18S,19R,22S,23R,24S,25S,28R)-28-(6-aminopiperidin-1-ium-3-yl)-25-cyclopentyl-22-(hydroxymethyl)-25-methylspiro[26-oxaoctacyclo[21.3.1.16,10.01,18.02,7.08,17.09,14.019,24]octacosane-4,1'-cyclopentane]-23-yl]azanium
CID 163154466
(1R,3R,7R,8S)-1,3-dimethyl-2-oxatricyclo[5.3.1.03,8]undecane
CID 162875339
2-cyclohexyl-4-methoxy-2-methyloxetane
CID 123235119
1-(cyclobutylmethyl)-3-(2-methylcyclopropyl)cyclopentane
CID 163519251
5-[[3-(5-amino-3-cyclohexyl-3-methyl-2-oxabicyclo[2.2.2]octan-1-yl)cyclohexyl]methyl]pyridin-2-amine
CID 162794568
3-amino-1-(3-ethylcyclohexyl)cyclopentan-1-ol
CID 80562979

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,7S,8R,9S)-1-[(1R,3S)-3-[(6-aminopiperidin-1-ium-3-yl)methyl]cyclohexyl]-3-methyl-2-oxatricyclo[5.3.1.03,8]undecan-9-yl]azanium?
The IUPAC name of [(1S,3R,7S,8R,9S)-1-[(1R,3S)-3-[(6-aminopiperidin-1-ium-3-yl)methyl]cyclohexyl]-3-methyl-2-oxatricyclo[5.3.1.03,8]undecan-9-yl]azanium (CID 163172098) is [(1S,3R,7S,8R,9S)-1-[(1R,3S)-3-[(6-aminopiperidin-1-ium-3-yl)methyl]cyclohexyl]-3-methyl-2-oxatricyclo[5.3.1.03,8]undecan-9-yl]azanium.
What is the SMILES notation for [(1S,3R,7S,8R,9S)-1-[(1R,3S)-3-[(6-aminopiperidin-1-ium-3-yl)methyl]cyclohexyl]-3-methyl-2-oxatricyclo[5.3.1.03,8]undecan-9-yl]azanium?
The canonical SMILES for [(1S,3R,7S,8R,9S)-1-[(1R,3S)-3-[(6-aminopiperidin-1-ium-3-yl)methyl]cyclohexyl]-3-methyl-2-oxatricyclo[5.3.1.03,8]undecan-9-yl]azanium is C[C@@]12CCC[C@H]3C[C@@]([C@@H]4CCC[C@@H](CC5CCC(N)[NH2+]C5)C4)(C[C@H]([NH3+])[C@@H]31)O2.
What is the InChIKey of [(1S,3R,7S,8R,9S)-1-[(1R,3S)-3-[(6-aminopiperidin-1-ium-3-yl)methyl]cyclohexyl]-3-methyl-2-oxatricyclo[5.3.1.03,8]undecan-9-yl]azanium?
The InChIKey is AIWFXZKTKYMBBS-LSRKTUTFSA-P. The full InChI is InChI=1S/C23H41N3O/c1-22-9-3-5-17-12-23(27-22,13-19(24)21(17)22)18-6-2-4-15(11-18)10-16-7-8-20(25)26-14-16/h15-21,26H,2-14,24-25H2,1H3/p+2/t15-,16?,17-,18+,19-,20?,21+,22+,23-/m0/s1.
What are the key properties of [(1S,3R,7S,8R,9S)-1-[(1R,3S)-3-[(6-aminopiperidin-1-ium-3-yl)methyl]cyclohexyl]-3-methyl-2-oxatricyclo[5.3.1.03,8]undecan-9-yl]azanium?
[(1S,3R,7S,8R,9S)-1-[(1R,3S)-3-[(6-aminopiperidin-1-ium-3-yl)methyl]cyclohexyl]-3-methyl-2-oxatricyclo[5.3.1.03,8]undecan-9-yl]azanium has a molecular weight of 377.62 g/mol, XLogP of 1.79, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,7S,8R,9S)-1-[(1R,3S)-3-[(6-aminopiperidin-1-ium-3-yl)methyl]cyclohexyl]-3-methyl-2-oxatricyclo[5.3.1.03,8]undecan-9-yl]azanium is sourced from PubChem (CID 163172098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).