morpholin-4-yl-[(3R,6R)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]methanone

C22H29N5O3 — CID 44715954

IUPACmorpholin-4-yl-[(3R,6R)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]methanone
SMILESO=C([C@H]1CN2CCC1C[C@@H]2Cn1cc(COc2ccccc2)nn1)N1CCOCC1
InChIInChI=1S/C22H29N5O3/c28-22(25-8-10-29-11-9-25)21-15-26-7-6-17(21)12-19(26)14-27-13-18(23-24-27)16-30-20-4-2-1-3-5-20/h1-5,13,17,19,21H,6-12,14-16H2/t17?,19-,21+/m1/s1
InChIKeyPDJZRYVYSOHMMM-FMVHKLRBSA-N
MW411.51 g/mol
LogP1.43
Rot. Bonds6

About morpholin-4-yl-[(3R,6R)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]methanone

morpholin-4-yl-[(3R,6R)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]methanone (PubChem CID 44715954) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is morpholin-4-yl-[(3R,6R)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]methanone.

Molecular Properties

Compound Namemorpholin-4-yl-[(3R,6R)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]methanone
PubChem CID44715954
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Namemorpholin-4-yl-[(3R,6R)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]methanone
SMILESO=C([C@H]1CN2CCC1C[C@@H]2Cn1cc(COc2ccccc2)nn1)N1CCOCC1
InChIInChI=1S/C22H29N5O3/c28-22(25-8-10-29-11-9-25)21-15-26-7-6-17(21)12-19(26)14-27-13-18(23-24-27)16-30-20-4-2-1-3-5-20/h1-5,13,17,19,21H,6-12,14-16H2/t17?,19-,21+/m1/s1
InChIKeyPDJZRYVYSOHMMM-FMVHKLRBSA-N
XLogP1.43
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[6-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-morpholin-4-ylmethanone
CID 73148530
[4-(2-methoxyphenyl)piperazin-1-yl]-[(3S,4R,6R)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]methanone
CID 163038075
[(3R,4R,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-morpholin-4-ylmethanone
CID 11941959
(3R,6R)-N-cyclohexyl-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44716108
(3R,6R)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44716189
(3R,4R,6R)-N-(furan-2-ylmethyl)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942259
N-(furan-2-ylmethyl)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 73148666
[(3R,4S,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-pyrrolidin-1-ylmethanone
CID 11943160
(3S,4S,6R)-N-[(2-methoxyphenyl)methyl]-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 162885826
[(3R,4R,6R)-6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-morpholin-4-ylmethanone
CID 11941971
1-[(3R,6R)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxamide
CID 44716223
[(3R,4R,6R)-6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-pyrrolidin-1-ylmethanone
CID 11943154

Frequently Asked Questions

What is the IUPAC name of morpholin-4-yl-[(3R,6R)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]methanone?
The IUPAC name of morpholin-4-yl-[(3R,6R)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]methanone (CID 44715954) is morpholin-4-yl-[(3R,6R)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]methanone.
What is the SMILES notation for morpholin-4-yl-[(3R,6R)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]methanone?
The canonical SMILES for morpholin-4-yl-[(3R,6R)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]methanone is O=C([C@H]1CN2CCC1C[C@@H]2Cn1cc(COc2ccccc2)nn1)N1CCOCC1.
What is the InChIKey of morpholin-4-yl-[(3R,6R)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]methanone?
The InChIKey is PDJZRYVYSOHMMM-FMVHKLRBSA-N. The full InChI is InChI=1S/C22H29N5O3/c28-22(25-8-10-29-11-9-25)21-15-26-7-6-17(21)12-19(26)14-27-13-18(23-24-27)16-30-20-4-2-1-3-5-20/h1-5,13,17,19,21H,6-12,14-16H2/t17?,19-,21+/m1/s1.
What are the key properties of morpholin-4-yl-[(3R,6R)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]methanone?
morpholin-4-yl-[(3R,6R)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]methanone has a molecular weight of 411.51 g/mol, XLogP of 1.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-4-yl-[(3R,6R)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]methanone is sourced from PubChem (CID 44715954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).