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

C28H47N3O2 — CID 163180942

IUPAC2-[(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
SMILESC[C@]1(C2CCCCC2)O[C@@]2([C@H]3CCC[C@H](CC4=CNC(N)C=C4)C3)CC[C@@H]1[C@](N)(CCO)C2
InChIInChI=1S/C28H47N3O2/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/h10-11,18,20,22-25,31-32H,2-9,12-17,19,29-30H2,1H3/t20-,23+,24+,25?,26-,27+,28+/m1/s1
InChIKeyZBVMDWWIRHPEQH-ODJMBDSRSA-N
MW457.70 g/mol
LogP4.50
Rot. Bonds6

About 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

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 (PubChem CID 163180942) has the molecular formula C28H47N3O2 and a molecular weight of 457.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID163180942
Molecular FormulaC28H47N3O2
Molecular Weight457.70 g/mol
Exact Mass457.37
IUPAC Name2-[(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
SMILESC[C@]1(C2CCCCC2)O[C@@]2([C@H]3CCC[C@H](CC4=CNC(N)C=C4)C3)CC[C@@H]1[C@](N)(CCO)C2
InChIInChI=1S/C28H47N3O2/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/h10-11,18,20,22-25,31-32H,2-9,12-17,19,29-30H2,1H3/t20-,23+,24+,25?,26-,27+,28+/m1/s1
InChIKeyZBVMDWWIRHPEQH-ODJMBDSRSA-N
XLogP4.50
TPSA93.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.70
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[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
[3-amino-1-[7-[(2-amino-1,2-dihydropyridin-5-yl)methyl]spiro[4.5]decan-9-yl]-9,9-dimethyl-10-oxatricyclo[5.3.1.03,8]undecan-4-yl]methanol
CID 163169222
5-[[3-(5-amino-3-cyclohexyl-3-methyl-2-oxabicyclo[2.2.2]octan-1-yl)cyclohexyl]methyl]pyridin-2-amine
CID 162794568
[(1R,3S)-3-[(1S,4R,5R)-5-amino-3,3-dimethyl-2-oxabicyclo[2.2.2]octan-1-yl]cyclohexyl]methanol
CID 162828806
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
[(1R,2S)-2-amino-2-methylcyclohexyl]methanol;hydrochloride
CID 17039395
[(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-(1-cyclohexylcyclohexyl)ethanol
CID 174399046
[(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
18-amino-18-(2-hydroxyethyl)-20,20-dimethyl-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol
CID 162831532
2-[(3aR,6aS)-2-(hydroxymethyl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]ethanol
CID 130891755

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]1(C2CCCCC2)O[C@@]2([C@H]3CCC[C@H](CC4=CNC(N)C=C4)C3)CC[C@@H]1[C@](N)(CCO)C2.
What is the InChIKey of 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?
The InChIKey is ZBVMDWWIRHPEQH-ODJMBDSRSA-N. The full InChI is InChI=1S/C28H47N3O2/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/h10-11,18,20,22-25,31-32H,2-9,12-17,19,29-30H2,1H3/t20-,23+,24+,25?,26-,27+,28+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 457.70 g/mol, XLogP of 4.50, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163180942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).