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

C21H33N5O3 — CID 11941971

IUPAC[(3R,4R,6R)-6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-morpholin-4-ylmethanone
SMILESO=C([C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(C2(O)CCCCC2)nn1)N1CCOCC1
InChIInChI=1S/C21H33N5O3/c27-20(24-8-10-29-11-9-24)18-14-25-7-4-16(18)12-17(25)13-26-15-19(22-23-26)21(28)5-2-1-3-6-21/h15-18,28H,1-14H2/t16-,17-,18+/m1/s1
InChIKeyJWVBLEKXBOYHHP-KURKYZTESA-N
MW403.53 g/mol
LogP1.00
Rot. Bonds4

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

[(3R,4R,6R)-6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-morpholin-4-ylmethanone (PubChem CID 11941971) has the molecular formula C21H33N5O3 and a molecular weight of 403.53 g/mol. Its IUPAC name is [(3R,4R,6R)-6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(3R,4R,6R)-6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-morpholin-4-ylmethanone
PubChem CID11941971
Molecular FormulaC21H33N5O3
Molecular Weight403.53 g/mol
Exact Mass403.26
IUPAC Name[(3R,4R,6R)-6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-morpholin-4-ylmethanone
SMILESO=C([C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(C2(O)CCCCC2)nn1)N1CCOCC1
InChIInChI=1S/C21H33N5O3/c27-20(24-8-10-29-11-9-24)18-14-25-7-4-16(18)12-17(25)13-26-15-19(22-23-26)21(28)5-2-1-3-6-21/h15-18,28H,1-14H2/t16-,17-,18+/m1/s1
InChIKeyJWVBLEKXBOYHHP-KURKYZTESA-N
XLogP1.00
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3R,4R,6R)-6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-morpholin-4-ylmethanone with MolForge

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Related Compounds

(3R,4R,6R)-N-cyclopropyl-6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942932
[(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-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44716112
[6-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-morpholin-4-ylmethanone
CID 73148530
6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 74736184
6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 74714238
(3R,4S,6R)-N-benzyl-6-[[4-(1-hydroxycyclopentyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942868
(3R,4R,6R)-N-(furan-2-ylmethyl)-6-[[4-(1-hydroxycyclopentyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942886
morpholin-4-yl-[(3R,6R)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]methanone
CID 44715954
[(3R,4R,6R)-6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-pyrrolidin-1-ylmethanone
CID 11943154
(3S,4S,6R)-6-[[4-(1-hydroxycyclopentyl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 162808969
[(3R,4S,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-pyrrolidin-1-ylmethanone
CID 11943160

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,6R)-6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(3R,4R,6R)-6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-morpholin-4-ylmethanone (CID 11941971) is [(3R,4R,6R)-6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(3R,4R,6R)-6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(3R,4R,6R)-6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-morpholin-4-ylmethanone is O=C([C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(C2(O)CCCCC2)nn1)N1CCOCC1.
What is the InChIKey of [(3R,4R,6R)-6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-morpholin-4-ylmethanone?
The InChIKey is JWVBLEKXBOYHHP-KURKYZTESA-N. The full InChI is InChI=1S/C21H33N5O3/c27-20(24-8-10-29-11-9-24)18-14-25-7-4-16(18)12-17(25)13-26-15-19(22-23-26)21(28)5-2-1-3-6-21/h15-18,28H,1-14H2/t16-,17-,18+/m1/s1.
What are the key properties of [(3R,4R,6R)-6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-morpholin-4-ylmethanone?
[(3R,4R,6R)-6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-morpholin-4-ylmethanone has a molecular weight of 403.53 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,6R)-6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 11941971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).