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

C17H27N5O2 — CID 73148546

IUPAC6-[[4-(methoxymethyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESC=CCN(C)C(=O)C1CN2CCC1CC2Cn1cc(COC)nn1
InChIInChI=1S/C17H27N5O2/c1-4-6-20(2)17(23)16-11-21-7-5-13(16)8-15(21)10-22-9-14(12-24-3)18-19-22/h4,9,13,15-16H,1,5-8,10-12H2,2-3H3
InChIKeyDVQVZYWYBPPQQF-UHFFFAOYSA-N
MW333.44 g/mol
LogP0.78
Rot. Bonds7

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

6-[[4-(methoxymethyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 73148546) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 6-[[4-(methoxymethyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name6-[[4-(methoxymethyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID73148546
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Name6-[[4-(methoxymethyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESC=CCN(C)C(=O)C1CN2CCC1CC2Cn1cc(COC)nn1
InChIInChI=1S/C17H27N5O2/c1-4-6-20(2)17(23)16-11-21-7-5-13(16)8-15(21)10-22-9-14(12-24-3)18-19-22/h4,9,13,15-16H,1,5-8,10-12H2,2-3H3
InChIKeyDVQVZYWYBPPQQF-UHFFFAOYSA-N
XLogP0.78
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(methoxymethyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of 6-[[4-(methoxymethyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 73148546) is 6-[[4-(methoxymethyl)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-(methoxymethyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for 6-[[4-(methoxymethyl)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(COC)nn1.
What is the InChIKey of 6-[[4-(methoxymethyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is DVQVZYWYBPPQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O2/c1-4-6-20(2)17(23)16-11-21-7-5-13(16)8-15(21)10-22-9-14(12-24-3)18-19-22/h4,9,13,15-16H,1,5-8,10-12H2,2-3H3.
What are the key properties of 6-[[4-(methoxymethyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
6-[[4-(methoxymethyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 333.44 g/mol, XLogP of 0.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(methoxymethyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 73148546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).