(3R,4S,6R)-N-(furan-2-ylmethyl)-6-[[4-(methylaminomethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide

C18H26N6O2 — CID 11941771

IUPAC(3R,4S,6R)-N-(furan-2-ylmethyl)-6-[[4-(methylaminomethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCNCc1cn(C[C@H]2C[C@@H]3CCN2C[C@@H]3C(=O)NCc2ccco2)nn1
InChIInChI=1S/C18H26N6O2/c1-19-8-14-10-24(22-21-14)11-15-7-13-4-5-23(15)12-17(13)18(25)20-9-16-3-2-6-26-16/h2-3,6,10,13,15,17,19H,4-5,7-9,11-12H2,1H3,(H,20,25)/t13-,15+,17-/m0/s1
InChIKeyHVGGFWJLCRZLFU-LXZKKBNFSA-N
MW358.45 g/mol
LogP0.62
Rot. Bonds7

About (3R,4S,6R)-N-(furan-2-ylmethyl)-6-[[4-(methylaminomethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide

(3R,4S,6R)-N-(furan-2-ylmethyl)-6-[[4-(methylaminomethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 11941771) has the molecular formula C18H26N6O2 and a molecular weight of 358.45 g/mol. Its IUPAC name is (3R,4S,6R)-N-(furan-2-ylmethyl)-6-[[4-(methylaminomethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3R,4S,6R)-N-(furan-2-ylmethyl)-6-[[4-(methylaminomethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID11941771
Molecular FormulaC18H26N6O2
Molecular Weight358.45 g/mol
Exact Mass358.21
IUPAC Name(3R,4S,6R)-N-(furan-2-ylmethyl)-6-[[4-(methylaminomethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCNCc1cn(C[C@H]2C[C@@H]3CCN2C[C@@H]3C(=O)NCc2ccco2)nn1
InChIInChI=1S/C18H26N6O2/c1-19-8-14-10-24(22-21-14)11-15-7-13-4-5-23(15)12-17(13)18(25)20-9-16-3-2-6-26-16/h2-3,6,10,13,15,17,19H,4-5,7-9,11-12H2,1H3,(H,20,25)/t13-,15+,17-/m0/s1
InChIKeyHVGGFWJLCRZLFU-LXZKKBNFSA-N
XLogP0.62
TPSA88.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3R,4S,6R)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(furan-2-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942251
(3R,4R,6R)-N-(furan-2-ylmethyl)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942259
N-(furan-2-ylmethyl)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 73148666
(3R,4R,6R)-N-(furan-2-ylmethyl)-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942275
(3R,4R,6R)-N-(furan-2-ylmethyl)-6-[[4-(1-hydroxycyclopentyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942886
(3R,4S,6R)-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-N-(furan-2-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11941767
6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-(furan-2-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 73148961
(3R,4R,6R)-N-cyclohexyl-6-[[4-(methylaminomethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942419
(3R,6R)-N-benzyl-6-[(4-butyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44715992
(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-benzyl-6-[[4-(cyclohexylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 162797222
(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

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-N-(furan-2-ylmethyl)-6-[[4-(methylaminomethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3R,4S,6R)-N-(furan-2-ylmethyl)-6-[[4-(methylaminomethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 11941771) is (3R,4S,6R)-N-(furan-2-ylmethyl)-6-[[4-(methylaminomethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3R,4S,6R)-N-(furan-2-ylmethyl)-6-[[4-(methylaminomethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3R,4S,6R)-N-(furan-2-ylmethyl)-6-[[4-(methylaminomethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is CNCc1cn(C[C@H]2C[C@@H]3CCN2C[C@@H]3C(=O)NCc2ccco2)nn1.
What is the InChIKey of (3R,4S,6R)-N-(furan-2-ylmethyl)-6-[[4-(methylaminomethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is HVGGFWJLCRZLFU-LXZKKBNFSA-N. The full InChI is InChI=1S/C18H26N6O2/c1-19-8-14-10-24(22-21-14)11-15-7-13-4-5-23(15)12-17(13)18(25)20-9-16-3-2-6-26-16/h2-3,6,10,13,15,17,19H,4-5,7-9,11-12H2,1H3,(H,20,25)/t13-,15+,17-/m0/s1.
What are the key properties of (3R,4S,6R)-N-(furan-2-ylmethyl)-6-[[4-(methylaminomethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
(3R,4S,6R)-N-(furan-2-ylmethyl)-6-[[4-(methylaminomethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 358.45 g/mol, XLogP of 0.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6R)-N-(furan-2-ylmethyl)-6-[[4-(methylaminomethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 11941771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).