(3R,4R,6R)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azabicyclo[2.2.2]octane-3-carboxamide

C16H26N6O — CID 11942001

IUPAC(3R,4R,6R)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESC=CCN(C)C(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(CN)nn1
InChIInChI=1S/C16H26N6O/c1-3-5-20(2)16(23)15-11-21-6-4-12(15)7-14(21)10-22-9-13(8-17)18-19-22/h3,9,12,14-15H,1,4-8,10-11,17H2,2H3/t12-,14-,15+/m1/s1
InChIKeyNQTUAZDBHPGROL-YUELXQCFSA-N
MW318.43 g/mol
LogP0.09
Rot. Bonds6

About (3R,4R,6R)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azabicyclo[2.2.2]octane-3-carboxamide

(3R,4R,6R)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 11942001) has the molecular formula C16H26N6O and a molecular weight of 318.43 g/mol. Its IUPAC name is (3R,4R,6R)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3R,4R,6R)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID11942001
Molecular FormulaC16H26N6O
Molecular Weight318.43 g/mol
Exact Mass318.22
IUPAC Name(3R,4R,6R)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESC=CCN(C)C(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(CN)nn1
InChIInChI=1S/C16H26N6O/c1-3-5-20(2)16(23)15-11-21-6-4-12(15)7-14(21)10-22-9-13(8-17)18-19-22/h3,9,12,14-15H,1,4-8,10-11,17H2,2H3/t12-,14-,15+/m1/s1
InChIKeyNQTUAZDBHPGROL-YUELXQCFSA-N
XLogP0.09
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.43
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R,4S,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11941999
6-[[4-(methoxymethyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 73148546
6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 74736184
(3R,4R,6R)-6-[[4-(3-aminophenyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 26742328
(3R,4R,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942527
[6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-pyrrolidin-1-ylmethanone
CID 73149234
[(3R,4R,6R)-6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-pyrrolidin-1-ylmethanone
CID 11943154
(3S,4R,6R)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-benzyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 163154251
(3R,6R)-N-cyclohexyl-6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44716104
(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,6R)-N,N-dimethyl-6-[[4-(4-phenylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44716207
(3S,4R,6R)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 162796159

Frequently Asked Questions

What is the IUPAC name of (3R,4R,6R)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3R,4R,6R)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 11942001) is (3R,4R,6R)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3R,4R,6R)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3R,4R,6R)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azabicyclo[2.2.2]octane-3-carboxamide is C=CCN(C)C(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(CN)nn1.
What is the InChIKey of (3R,4R,6R)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is NQTUAZDBHPGROL-YUELXQCFSA-N. The full InChI is InChI=1S/C16H26N6O/c1-3-5-20(2)16(23)15-11-21-6-4-12(15)7-14(21)10-22-9-13(8-17)18-19-22/h3,9,12,14-15H,1,4-8,10-11,17H2,2H3/t12-,14-,15+/m1/s1.
What are the key properties of (3R,4R,6R)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
(3R,4R,6R)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 318.43 g/mol, XLogP of 0.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,6R)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 11942001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).