(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

C17H27N5O2 — CID 11941999

IUPAC(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
SMILESC=CCN(C)C(=O)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(CCO)nn1
InChIInChI=1S/C17H27N5O2/c1-3-6-20(2)17(24)16-12-21-7-4-13(16)9-15(21)11-22-10-14(5-8-23)18-19-22/h3,10,13,15-16,23H,1,4-9,11-12H2,2H3/t13-,15+,16-/m0/s1
InChIKeyQNJXJKFBVSJZKG-IMJJTQAJSA-N
MW333.44 g/mol
LogP0.17
Rot. Bonds7

About (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

(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 (PubChem CID 11941999) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11941999
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Name(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
SMILESC=CCN(C)C(=O)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(CCO)nn1
InChIInChI=1S/C17H27N5O2/c1-3-6-20(2)17(24)16-12-21-7-4-13(16)9-15(21)11-22-10-14(5-8-23)18-19-22/h3,10,13,15-16,23H,1,4-9,11-12H2,2H3/t13-,15+,16-/m0/s1
InChIKeyQNJXJKFBVSJZKG-IMJJTQAJSA-N
XLogP0.17
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCN(C)C(=O)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(CCO)nn1.
What is the InChIKey of (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?
The InChIKey is QNJXJKFBVSJZKG-IMJJTQAJSA-N. The full InChI is InChI=1S/C17H27N5O2/c1-3-6-20(2)17(24)16-12-21-7-4-13(16)9-15(21)11-22-10-14(5-8-23)18-19-22/h3,10,13,15-16,23H,1,4-9,11-12H2,2H3/t13-,15+,16-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 333.44 g/mol, XLogP of 0.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11941999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).