6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azabicyclo[2.2.2]octane-3-carboxamide

C21H33N5O2 — CID 74736184

IUPAC6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESC=CCN(C)C(=O)C1CN2CCC1CC2Cn1cc(C2(O)CCCCC2)nn1
InChIInChI=1S/C21H33N5O2/c1-3-10-24(2)20(27)18-14-25-11-7-16(18)12-17(25)13-26-15-19(22-23-26)21(28)8-5-4-6-9-21/h3,15-18,28H,1,4-14H2,2H3
InChIKeyHVDQRVRXNGAWGE-UHFFFAOYSA-N
MW387.53 g/mol
LogP1.78
Rot. Bonds6

About 6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azabicyclo[2.2.2]octane-3-carboxamide

6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 74736184) has the molecular formula C21H33N5O2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID74736184
Molecular FormulaC21H33N5O2
Molecular Weight387.53 g/mol
Exact Mass387.26
IUPAC Name6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESC=CCN(C)C(=O)C1CN2CCC1CC2Cn1cc(C2(O)CCCCC2)nn1
InChIInChI=1S/C21H33N5O2/c1-3-10-24(2)20(27)18-14-25-11-7-16(18)12-17(25)13-26-15-19(22-23-26)21(28)8-5-4-6-9-21/h3,15-18,28H,1,4-14H2,2H3
InChIKeyHVDQRVRXNGAWGE-UHFFFAOYSA-N
XLogP1.78
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R,4R,6R)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942001
(3R,4S,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11941999
6-[[4-(methoxymethyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 73148546
(3R,4R,6R)-N-cyclopropyl-6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942932
(3R,6R)-N-cyclohexyl-6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44716112
[(3R,4R,6R)-6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-morpholin-4-ylmethanone
CID 11941971
(3R,4R,6R)-6-[[4-(3-aminophenyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 26742328
(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
6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 74714238
(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,6R)-N,N-dimethyl-6-[[4-(4-phenylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44716207

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of 6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 74736184) is 6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for 6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for 6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azabicyclo[2.2.2]octane-3-carboxamide is C=CCN(C)C(=O)C1CN2CCC1CC2Cn1cc(C2(O)CCCCC2)nn1.
What is the InChIKey of 6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is HVDQRVRXNGAWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2/c1-3-10-24(2)20(27)18-14-25-11-7-16(18)12-17(25)13-26-15-19(22-23-26)21(28)8-5-4-6-9-21/h3,15-18,28H,1,4-14H2,2H3.
What are the key properties of 6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 387.53 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 74736184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).