(3R,5R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(ethoxymethyl)-5-methyladamantane-1-carboxamide

C22H36N2O2 — CID 137436079

IUPAC(3R,5R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(ethoxymethyl)-5-methyladamantane-1-carboxamide
SMILESCCOC[C@]12CC3CC(C(=O)N[C@H]4CN5CCC4CC5)(C[C@](C)(C3)C1)C2
InChIInChI=1S/C22H36N2O2/c1-3-26-15-21-9-16-8-20(2,12-21)13-22(10-16,14-21)19(25)23-18-11-24-6-4-17(18)5-7-24/h16-18H,3-15H2,1-2H3,(H,23,25)/t16?,18-,20+,21+,22?/m0/s1
InChIKeyYNGNDVSFUUFGRS-WKIYOPFNSA-N
MW360.54 g/mol
LogP3.21
Rot. Bonds5

About (3R,5R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(ethoxymethyl)-5-methyladamantane-1-carboxamide

(3R,5R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(ethoxymethyl)-5-methyladamantane-1-carboxamide (PubChem CID 137436079) has the molecular formula C22H36N2O2 and a molecular weight of 360.54 g/mol. Its IUPAC name is (3R,5R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(ethoxymethyl)-5-methyladamantane-1-carboxamide.

Molecular Properties

Compound Name(3R,5R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(ethoxymethyl)-5-methyladamantane-1-carboxamide
PubChem CID137436079
Molecular FormulaC22H36N2O2
Molecular Weight360.54 g/mol
Exact Mass360.28
IUPAC Name(3R,5R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(ethoxymethyl)-5-methyladamantane-1-carboxamide
SMILESCCOC[C@]12CC3CC(C(=O)N[C@H]4CN5CCC4CC5)(C[C@](C)(C3)C1)C2
InChIInChI=1S/C22H36N2O2/c1-3-26-15-21-9-16-8-20(2,12-21)13-22(10-16,14-21)19(25)23-18-11-24-6-4-17(18)5-7-24/h16-18H,3-15H2,1-2H3,(H,23,25)/t16?,18-,20+,21+,22?/m0/s1
InChIKeyYNGNDVSFUUFGRS-WKIYOPFNSA-N
XLogP3.21
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.54
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,5R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-fluoroethyl)-5-methyladamantane-1-carboxamide
CID 137436279
(5S,7S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[4-[(1R,3S)-3-(ethoxymethyl)-5-[(3-methylpiperidin-4-yl)carbamoyl]-1-adamantyl]phenyl]-5-phenyl-7-propyladamantane-1-carboxamide
CID 175634227
(3R,5R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-(fluoromethyl)-5-phenyladamantane-1-carboxamide
CID 137436092
(5S,7S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[4-[(1R,3R)-3-ethyl-5-[(3-methylpiperidin-4-yl)carbamoyl]-1-adamantyl]phenyl]-5-methyl-7-phenyladamantane-1-carboxamide
CID 167295259
1-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxamide
CID 114827861
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylpyrrolidine-3-carboxamide
CID 63138598
3,5-dimethyl-N-pyrrolidin-3-yladamantane-1-carboxamide
CID 79997798
(3S,5S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-methyl-5-phenyladamantane-1-carbothioamide
CID 166908847
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methylpiperidine-2-carboxamide
CID 104596076
3,5-dimethyl-N-(3-methylpiperidin-4-yl)adamantane-1-carboxamide;hydrochloride
CID 120555000
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[[4-[3-(4-ethylpiperazine-1-carbonyl)-1-adamantyl]phenyl]methyl]-5-(4-methylphenyl)adamantane-1-carboxamide
CID 175631763
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3S,5R)-3-(ethoxymethyl)-5-phenyl-1-adamantyl]ethanone;2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-ethyl-5-phenyl-1-adamantyl]ethanone;2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3S,5S)-3-(fluoromethyl)-5-phenyl-1-adamantyl]ethanone;2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-phenyl-5-propyl-1-adamantyl]ethanone;1-[(3S,5R)-3-(ethoxymethyl)-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone;1-[(3R,5R)-3-ethyl-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone;1-[(3S,5S)-3-(fluoromethyl)-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone;1-[(3R,5R)-3-phenyl-5-propyl-1-adamantyl]-2-piperidin-4-ylethanone
CID 158704968

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(ethoxymethyl)-5-methyladamantane-1-carboxamide?
The IUPAC name of (3R,5R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(ethoxymethyl)-5-methyladamantane-1-carboxamide (CID 137436079) is (3R,5R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(ethoxymethyl)-5-methyladamantane-1-carboxamide.
What is the SMILES notation for (3R,5R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(ethoxymethyl)-5-methyladamantane-1-carboxamide?
The canonical SMILES for (3R,5R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(ethoxymethyl)-5-methyladamantane-1-carboxamide is CCOC[C@]12CC3CC(C(=O)N[C@H]4CN5CCC4CC5)(C[C@](C)(C3)C1)C2.
What is the InChIKey of (3R,5R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(ethoxymethyl)-5-methyladamantane-1-carboxamide?
The InChIKey is YNGNDVSFUUFGRS-WKIYOPFNSA-N. The full InChI is InChI=1S/C22H36N2O2/c1-3-26-15-21-9-16-8-20(2,12-21)13-22(10-16,14-21)19(25)23-18-11-24-6-4-17(18)5-7-24/h16-18H,3-15H2,1-2H3,(H,23,25)/t16?,18-,20+,21+,22?/m0/s1.
What are the key properties of (3R,5R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(ethoxymethyl)-5-methyladamantane-1-carboxamide?
(3R,5R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(ethoxymethyl)-5-methyladamantane-1-carboxamide has a molecular weight of 360.54 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(ethoxymethyl)-5-methyladamantane-1-carboxamide is sourced from PubChem (CID 137436079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).