[(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

C21H41N3O+2 — CID 163182725

IUPAC[(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
SMILESCC1(C)O[C@@]2([C@@H]3CCC[C@@H](CC4CCC(N)[NH2+]C4)C3)CC[C@H]1[C@H]([NH3+])C2
InChIInChI=1S/C21H39N3O/c1-20(2)17-8-9-21(25-20,12-18(17)22)16-5-3-4-14(11-16)10-15-6-7-19(23)24-13-15/h14-19,24H,3-13,22-23H2,1-2H3/p+2/t14-,15?,16+,17-,18+,19?,21-/m0/s1
InChIKeyLXKBEACKJRXKLI-ZZCZLBOQSA-P
MW351.58 g/mol
LogP1.40
Rot. Bonds3

About [(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

[(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 (PubChem CID 163182725) has the molecular formula C21H41N3O+2 and a molecular weight of 351.58 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163182725
Molecular FormulaC21H41N3O+2
Molecular Weight351.58 g/mol
Exact Mass351.32
IUPAC Name[(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
SMILESCC1(C)O[C@@]2([C@@H]3CCC[C@@H](CC4CCC(N)[NH2+]C4)C3)CC[C@H]1[C@H]([NH3+])C2
InChIInChI=1S/C21H39N3O/c1-20(2)17-8-9-21(25-20,12-18(17)22)16-5-3-4-14(11-16)10-15-6-7-19(23)24-13-15/h14-19,24H,3-13,22-23H2,1-2H3/p+2/t14-,15?,16+,17-,18+,19?,21-/m0/s1
InChIKeyLXKBEACKJRXKLI-ZZCZLBOQSA-P
XLogP1.40
TPSA79.50 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.58
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[(1R,3S)-3-[(1S,4R,5R)-5-amino-3,3-dimethyl-2-oxabicyclo[2.2.2]octan-1-yl]cyclohexyl]methanol
CID 162828806
1-cyclohexyl-3,3-dimethyl-2-oxabicyclo[2.2.2]octan-5-amine
CID 162991752
4-[[(1S,3S)-3-[(1S,4R,5S)-5-amino-3,3-dimethyl-2-oxabicyclo[2.2.2]octan-1-yl]cyclohexyl]methyl]-3-(methylaminomethyl)phenol
CID 162832092
5-[[3-(5-amino-3-cyclohexyl-3-methyl-2-oxabicyclo[2.2.2]octan-1-yl)cyclohexyl]methyl]pyridin-2-amine
CID 162794568
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
3-amino-1-(3-ethylcyclohexyl)cyclopentan-1-ol
CID 80562979
ethane;1-methyl-3-[(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane
CID 91611830
1-[4-(cyclohexylmethyl)cyclohexyl]-7-oxabicyclo[4.1.0]heptane
CID 175039493
2-cyclobutyl-2-methyloxan-4-amine
CID 126985978
2-[(1S,3R,4R,5S)-5-amino-1-[(1S,3S)-3-[(2-amino-1,2-dihydropyridin-5-yl)methyl]cyclohexyl]-3-cyclohexyl-3-methyl-2-oxabicyclo[2.2.2]octan-5-yl]ethanol
CID 163180942

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1(C)O[C@@]2([C@@H]3CCC[C@@H](CC4CCC(N)[NH2+]C4)C3)CC[C@H]1[C@H]([NH3+])C2.
What is the InChIKey of [(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?
The InChIKey is LXKBEACKJRXKLI-ZZCZLBOQSA-P. The full InChI is InChI=1S/C21H39N3O/c1-20(2)17-8-9-21(25-20,12-18(17)22)16-5-3-4-14(11-16)10-15-6-7-19(23)24-13-15/h14-19,24H,3-13,22-23H2,1-2H3/p+2/t14-,15?,16+,17-,18+,19?,21-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 351.58 g/mol, XLogP of 1.40, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163182725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).