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

C19H25N5O2 — CID 44716020

IUPAC(3R,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCOCc1cn(C[C@H]2CC3CCN2C[C@@H]3C(=O)Nc2ccccc2)nn1
InChIInChI=1S/C19H25N5O2/c1-26-13-16-10-24(22-21-16)11-17-9-14-7-8-23(17)12-18(14)19(25)20-15-5-3-2-4-6-15/h2-6,10,14,17-18H,7-9,11-13H2,1H3,(H,20,25)/t14?,17-,18+/m1/s1
InChIKeyCDBQOXKKQOUWCC-QIWLAUOQSA-N
MW355.44 g/mol
LogP1.77
Rot. Bonds6

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

(3R,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 44716020) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is (3R,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3R,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID44716020
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Name(3R,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCOCc1cn(C[C@H]2CC3CCN2C[C@@H]3C(=O)Nc2ccccc2)nn1
InChIInChI=1S/C19H25N5O2/c1-26-13-16-10-24(22-21-16)11-17-9-14-7-8-23(17)12-18(14)19(25)20-15-5-3-2-4-6-15/h2-6,10,14,17-18H,7-9,11-13H2,1H3,(H,20,25)/t14?,17-,18+/m1/s1
InChIKeyCDBQOXKKQOUWCC-QIWLAUOQSA-N
XLogP1.77
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3R,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 44716020) is (3R,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3R,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3R,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide is COCc1cn(C[C@H]2CC3CCN2C[C@@H]3C(=O)Nc2ccccc2)nn1.
What is the InChIKey of (3R,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is CDBQOXKKQOUWCC-QIWLAUOQSA-N. The full InChI is InChI=1S/C19H25N5O2/c1-26-13-16-10-24(22-21-16)11-17-9-14-7-8-23(17)12-18(14)19(25)20-15-5-3-2-4-6-15/h2-6,10,14,17-18H,7-9,11-13H2,1H3,(H,20,25)/t14?,17-,18+/m1/s1.
What are the key properties of (3R,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
(3R,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 355.44 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 44716020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).