2-[5-amino-1-[3-[(6-aminopiperidin-3-yl)methyl]cyclohexyl]-3-cyclohexyl-3-methyl-2-oxabicyclo[2.2.2]octan-5-yl]ethanol

C28H51N3O2 — CID 163131295

IUPAC2-[5-amino-1-[3-[(6-aminopiperidin-3-yl)methyl]cyclohexyl]-3-cyclohexyl-3-methyl-2-oxabicyclo[2.2.2]octan-5-yl]ethanol
SMILESCC1(C2CCCCC2)OC2(C3CCCC(CC4CCC(N)NC4)C3)CCC1C(N)(CCO)C2
InChIInChI=1S/C28H51N3O2/c1-26(22-7-3-2-4-8-22)24-12-13-28(33-26,19-27(24,30)14-15-32)23-9-5-6-20(17-23)16-21-10-11-25(29)31-18-21/h20-25,31-32H,2-19,29-30H2,1H3
InChIKeyMOUQAVQOHVVFRW-UHFFFAOYSA-N
MW461.74 g/mol
LogP4.46
Rot. Bonds6

About 2-[5-amino-1-[3-[(6-aminopiperidin-3-yl)methyl]cyclohexyl]-3-cyclohexyl-3-methyl-2-oxabicyclo[2.2.2]octan-5-yl]ethanol

2-[5-amino-1-[3-[(6-aminopiperidin-3-yl)methyl]cyclohexyl]-3-cyclohexyl-3-methyl-2-oxabicyclo[2.2.2]octan-5-yl]ethanol (PubChem CID 163131295) has the molecular formula C28H51N3O2 and a molecular weight of 461.74 g/mol. Its IUPAC name is 2-[5-amino-1-[3-[(6-aminopiperidin-3-yl)methyl]cyclohexyl]-3-cyclohexyl-3-methyl-2-oxabicyclo[2.2.2]octan-5-yl]ethanol.

Molecular Properties

Compound Name2-[5-amino-1-[3-[(6-aminopiperidin-3-yl)methyl]cyclohexyl]-3-cyclohexyl-3-methyl-2-oxabicyclo[2.2.2]octan-5-yl]ethanol
PubChem CID163131295
Molecular FormulaC28H51N3O2
Molecular Weight461.74 g/mol
Exact Mass461.40
IUPAC Name2-[5-amino-1-[3-[(6-aminopiperidin-3-yl)methyl]cyclohexyl]-3-cyclohexyl-3-methyl-2-oxabicyclo[2.2.2]octan-5-yl]ethanol
SMILESCC1(C2CCCCC2)OC2(C3CCCC(CC4CCC(N)NC4)C3)CCC1C(N)(CCO)C2
InChIInChI=1S/C28H51N3O2/c1-26(22-7-3-2-4-8-22)24-12-13-28(33-26,19-27(24,30)14-15-32)23-9-5-6-20(17-23)16-21-10-11-25(29)31-18-21/h20-25,31-32H,2-19,29-30H2,1H3
InChIKeyMOUQAVQOHVVFRW-UHFFFAOYSA-N
XLogP4.46
TPSA93.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.74
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[5-amino-1-[3-[(6-aminopiperidin-3-yl)methyl]cyclohexyl]-3-cyclohexyl-3-methyl-2-oxabicyclo[2.2.2]octan-5-yl]ethanol with MolForge

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Launch Full Analysis

Related Compounds

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
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
[(1R,3S)-3-[(1S,4R,5R)-5-amino-3,3-dimethyl-2-oxabicyclo[2.2.2]octan-1-yl]cyclohexyl]methanol
CID 162828806
3-[5-amino-1-[7-[(2-amino-1,2-dihydropyridin-5-yl)methyl]spiro[4.5]decan-9-yl]-3,3-dimethyl-2-oxabicyclo[2.2.2]octan-5-yl]propan-1-ol
CID 163161661
[(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
[(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
2-[(1S,4R,5S)-5-amino-1-[(3S,5R,7S,9S)-7-[(6-amino-3-pyridinyl)methyl]-3-(2-methylpropyl)spiro[4.5]decan-9-yl]-3,3-dimethyl-2-oxabicyclo[2.2.2]octan-5-yl]ethanol
CID 163047988
[(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
5-[[3-(5-amino-3-cyclohexyl-3-methyl-2-oxabicyclo[2.2.2]octan-1-yl)cyclohexyl]methyl]pyridin-2-amine
CID 162794568
[(1R,2R,6S,7S,18S,19R,22S,23R,24S,25S,28R)-23-amino-28-(6-aminopiperidin-3-yl)-25-cyclopentyl-25-methylspiro[26-oxaoctacyclo[21.3.1.16,10.01,18.02,7.08,17.09,14.019,24]octacosane-4,1'-cyclopentane]-22-yl]methanol
CID 163154467
2-[(3aR,6aS)-2-(hydroxymethyl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]ethanol
CID 130891755
1-[4-(cyclohexylmethyl)cyclohexyl]-7-oxabicyclo[4.1.0]heptane
CID 175039493

Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-1-[3-[(6-aminopiperidin-3-yl)methyl]cyclohexyl]-3-cyclohexyl-3-methyl-2-oxabicyclo[2.2.2]octan-5-yl]ethanol?
The IUPAC name of 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) is 2-[5-amino-1-[3-[(6-aminopiperidin-3-yl)methyl]cyclohexyl]-3-cyclohexyl-3-methyl-2-oxabicyclo[2.2.2]octan-5-yl]ethanol.
What is the SMILES notation for 2-[5-amino-1-[3-[(6-aminopiperidin-3-yl)methyl]cyclohexyl]-3-cyclohexyl-3-methyl-2-oxabicyclo[2.2.2]octan-5-yl]ethanol?
The canonical SMILES for 2-[5-amino-1-[3-[(6-aminopiperidin-3-yl)methyl]cyclohexyl]-3-cyclohexyl-3-methyl-2-oxabicyclo[2.2.2]octan-5-yl]ethanol is CC1(C2CCCCC2)OC2(C3CCCC(CC4CCC(N)NC4)C3)CCC1C(N)(CCO)C2.
What is the InChIKey of 2-[5-amino-1-[3-[(6-aminopiperidin-3-yl)methyl]cyclohexyl]-3-cyclohexyl-3-methyl-2-oxabicyclo[2.2.2]octan-5-yl]ethanol?
The InChIKey is MOUQAVQOHVVFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51N3O2/c1-26(22-7-3-2-4-8-22)24-12-13-28(33-26,19-27(24,30)14-15-32)23-9-5-6-20(17-23)16-21-10-11-25(29)31-18-21/h20-25,31-32H,2-19,29-30H2,1H3.
What are the key properties of 2-[5-amino-1-[3-[(6-aminopiperidin-3-yl)methyl]cyclohexyl]-3-cyclohexyl-3-methyl-2-oxabicyclo[2.2.2]octan-5-yl]ethanol?
2-[5-amino-1-[3-[(6-aminopiperidin-3-yl)methyl]cyclohexyl]-3-cyclohexyl-3-methyl-2-oxabicyclo[2.2.2]octan-5-yl]ethanol has a molecular weight of 461.74 g/mol, XLogP of 4.46, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-1-[3-[(6-aminopiperidin-3-yl)methyl]cyclohexyl]-3-cyclohexyl-3-methyl-2-oxabicyclo[2.2.2]octan-5-yl]ethanol is sourced from PubChem (CID 163131295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).