(3R,6R)-6-[[4-(methylaminomethyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide

C19H26N6O — CID 44716284

IUPAC(3R,6R)-6-[[4-(methylaminomethyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCNCc1cn(C[C@H]2CC3CCN2C[C@@H]3C(=O)Nc2ccccc2)nn1
InChIInChI=1S/C19H26N6O/c1-20-10-16-11-25(23-22-16)12-17-9-14-7-8-24(17)13-18(14)19(26)21-15-5-3-2-4-6-15/h2-6,11,14,17-18,20H,7-10,12-13H2,1H3,(H,21,26)/t14?,17-,18+/m1/s1
InChIKeyOXSAKFQVHVFSQB-QIWLAUOQSA-N
MW354.46 g/mol
LogP1.35
Rot. Bonds6

About (3R,6R)-6-[[4-(methylaminomethyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide

(3R,6R)-6-[[4-(methylaminomethyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 44716284) has the molecular formula C19H26N6O and a molecular weight of 354.46 g/mol. Its IUPAC name is (3R,6R)-6-[[4-(methylaminomethyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3R,6R)-6-[[4-(methylaminomethyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID44716284
Molecular FormulaC19H26N6O
Molecular Weight354.46 g/mol
Exact Mass354.22
IUPAC Name(3R,6R)-6-[[4-(methylaminomethyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCNCc1cn(C[C@H]2CC3CCN2C[C@@H]3C(=O)Nc2ccccc2)nn1
InChIInChI=1S/C19H26N6O/c1-20-10-16-11-25(23-22-16)12-17-9-14-7-8-24(17)13-18(14)19(26)21-15-5-3-2-4-6-15/h2-6,11,14,17-18,20H,7-10,12-13H2,1H3,(H,21,26)/t14?,17-,18+/m1/s1
InChIKeyOXSAKFQVHVFSQB-QIWLAUOQSA-N
XLogP1.35
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-6-[[4-(methylaminomethyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3R,6R)-6-[[4-(methylaminomethyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 44716284) is (3R,6R)-6-[[4-(methylaminomethyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3R,6R)-6-[[4-(methylaminomethyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3R,6R)-6-[[4-(methylaminomethyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide is CNCc1cn(C[C@H]2CC3CCN2C[C@@H]3C(=O)Nc2ccccc2)nn1.
What is the InChIKey of (3R,6R)-6-[[4-(methylaminomethyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is OXSAKFQVHVFSQB-QIWLAUOQSA-N. The full InChI is InChI=1S/C19H26N6O/c1-20-10-16-11-25(23-22-16)12-17-9-14-7-8-24(17)13-18(14)19(26)21-15-5-3-2-4-6-15/h2-6,11,14,17-18,20H,7-10,12-13H2,1H3,(H,21,26)/t14?,17-,18+/m1/s1.
What are the key properties of (3R,6R)-6-[[4-(methylaminomethyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
(3R,6R)-6-[[4-(methylaminomethyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 354.46 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-6-[[4-(methylaminomethyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 44716284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).