6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(1,3-benzodioxol-5-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide

C20H26N6O3 — CID 73148712

IUPAC6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(1,3-benzodioxol-5-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESNCc1cn(CC2CC3CCN2CC3C(=O)NCc2ccc3c(c2)OCO3)nn1
InChIInChI=1S/C20H26N6O3/c21-7-15-9-26(24-23-15)10-16-6-14-3-4-25(16)11-17(14)20(27)22-8-13-1-2-18-19(5-13)29-12-28-18/h1-2,5,9,14,16-17H,3-4,6-8,10-12,21H2,(H,22,27)
InChIKeyCYHAGKWATHPICO-UHFFFAOYSA-N
MW398.47 g/mol
LogP0.49
Rot. Bonds6

About 6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(1,3-benzodioxol-5-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide

6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(1,3-benzodioxol-5-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 73148712) has the molecular formula C20H26N6O3 and a molecular weight of 398.47 g/mol. Its IUPAC name is 6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(1,3-benzodioxol-5-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(1,3-benzodioxol-5-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID73148712
Molecular FormulaC20H26N6O3
Molecular Weight398.47 g/mol
Exact Mass398.21
IUPAC Name6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(1,3-benzodioxol-5-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESNCc1cn(CC2CC3CCN2CC3C(=O)NCc2ccc3c(c2)OCO3)nn1
InChIInChI=1S/C20H26N6O3/c21-7-15-9-26(24-23-15)10-16-6-14-3-4-25(16)11-17(14)20(27)22-8-13-1-2-18-19(5-13)29-12-28-18/h1-2,5,9,14,16-17H,3-4,6-8,10-12,21H2,(H,22,27)
InChIKeyCYHAGKWATHPICO-UHFFFAOYSA-N
XLogP0.49
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-6-[(4-tert-butyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 73148722
(3R,6R)-N-(1,3-benzodioxol-5-ylmethyl)-6-[(4-tert-butyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44716092
(3R,4S,6R)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(furan-2-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942251
(3S,4R,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 162872837
(3R,6R)-N-benzyl-6-[(4-butyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44715992
(3R,4R,6R)-N-[(4-fluorophenyl)methyl]-6-[(4-phenyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942335
(3R,6R)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44716189
N-benzyl-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 73148566
(3R,4S,6R)-N-benzyl-6-[[4-(1-hydroxycyclopentyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942868
(3R,4S,6R)-N-(2-acetamidoethyl)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942459
6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-(2-methoxyethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 73130602
6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 73148476

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(1,3-benzodioxol-5-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of 6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(1,3-benzodioxol-5-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 73148712) is 6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(1,3-benzodioxol-5-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for 6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(1,3-benzodioxol-5-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for 6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(1,3-benzodioxol-5-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide is NCc1cn(CC2CC3CCN2CC3C(=O)NCc2ccc3c(c2)OCO3)nn1.
What is the InChIKey of 6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(1,3-benzodioxol-5-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is CYHAGKWATHPICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O3/c21-7-15-9-26(24-23-15)10-16-6-14-3-4-25(16)11-17(14)20(27)22-8-13-1-2-18-19(5-13)29-12-28-18/h1-2,5,9,14,16-17H,3-4,6-8,10-12,21H2,(H,22,27).
What are the key properties of 6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(1,3-benzodioxol-5-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide?
6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(1,3-benzodioxol-5-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 398.47 g/mol, XLogP of 0.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(1,3-benzodioxol-5-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 73148712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).