(3S,4R,6R)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-benzyl-1-azabicyclo[2.2.2]octane-3-carboxamide

C19H26N6O — CID 163154251

IUPAC(3S,4R,6R)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-benzyl-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESNCc1cn(C[C@H]2C[C@H]3CCN2C[C@H]3C(=O)NCc2ccccc2)nn1
InChIInChI=1S/C19H26N6O/c20-9-16-11-25(23-22-16)12-17-8-15-6-7-24(17)13-18(15)19(26)21-10-14-4-2-1-3-5-14/h1-5,11,15,17-18H,6-10,12-13,20H2,(H,21,26)/t15-,17-,18-/m1/s1
InChIKeyOMNRKVVLGIJIBB-KBAYOESNSA-N
MW354.46 g/mol
LogP0.76
Rot. Bonds6

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

(3S,4R,6R)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-benzyl-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 163154251) has the molecular formula C19H26N6O and a molecular weight of 354.46 g/mol. Its IUPAC name is (3S,4R,6R)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-benzyl-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3S,4R,6R)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-benzyl-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID163154251
Molecular FormulaC19H26N6O
Molecular Weight354.46 g/mol
Exact Mass354.22
IUPAC Name(3S,4R,6R)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-benzyl-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESNCc1cn(C[C@H]2C[C@H]3CCN2C[C@H]3C(=O)NCc2ccccc2)nn1
InChIInChI=1S/C19H26N6O/c20-9-16-11-25(23-22-16)12-17-8-15-6-7-24(17)13-18(15)19(26)21-10-14-4-2-1-3-5-14/h1-5,11,15,17-18H,6-10,12-13,20H2,(H,21,26)/t15-,17-,18-/m1/s1
InChIKeyOMNRKVVLGIJIBB-KBAYOESNSA-N
XLogP0.76
TPSA89.07 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 ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,6R)-N-benzyl-6-[(4-butyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44715992
(3S,4R,6R)-N-benzyl-6-[[4-(cyclohexylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 162797222
(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)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 162796159
(3R,4R,6R)-6-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942669
N-benzyl-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 73148566
6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(1,3-benzodioxol-5-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 73148712
(3R,4S,6R)-N-benzyl-6-[[4-(1-hydroxycyclopentyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942868
(3S,4R,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(hydroxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 162797164
(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)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44716189
(3R,4R,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 40722037

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6R)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-benzyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3S,4R,6R)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-benzyl-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 163154251) is (3S,4R,6R)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-benzyl-1-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3S,4R,6R)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-benzyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3S,4R,6R)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-benzyl-1-azabicyclo[2.2.2]octane-3-carboxamide is NCc1cn(C[C@H]2C[C@H]3CCN2C[C@H]3C(=O)NCc2ccccc2)nn1.
What is the InChIKey of (3S,4R,6R)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-benzyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is OMNRKVVLGIJIBB-KBAYOESNSA-N. The full InChI is InChI=1S/C19H26N6O/c20-9-16-11-25(23-22-16)12-17-8-15-6-7-24(17)13-18(15)19(26)21-10-14-4-2-1-3-5-14/h1-5,11,15,17-18H,6-10,12-13,20H2,(H,21,26)/t15-,17-,18-/m1/s1.
What are the key properties of (3S,4R,6R)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-benzyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
(3S,4R,6R)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-benzyl-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 354.46 g/mol, XLogP of 0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6R)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-benzyl-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 163154251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).