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

C22H30N5O2+ — CID 11943183

IUPAC(3R,4R,6R)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide
SMILESC=CCN(C)C(=O)[C@H]1C[NH+]2CC[C@@H]1C[C@@H]2Cn1cc(-c2ccc(OC)cc2)nn1
InChIInChI=1S/C22H29N5O2/c1-4-10-25(2)22(28)20-14-26-11-9-17(20)12-18(26)13-27-15-21(23-24-27)16-5-7-19(29-3)8-6-16/h4-8,15,17-18,20H,1,9-14H2,2-3H3/p+1/t17-,18-,20+/m1/s1
InChIKeyRSZQWUWBLKGEBK-GGPKGHCWSA-O
MW396.52 g/mol
LogP0.89
Rot. Bonds7

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

(3R,4R,6R)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 11943183) has the molecular formula C22H30N5O2+ and a molecular weight of 396.52 g/mol. Its IUPAC name is (3R,4R,6R)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3R,4R,6R)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide
PubChem CID11943183
Molecular FormulaC22H30N5O2+
Molecular Weight396.52 g/mol
Exact Mass396.24
IUPAC Name(3R,4R,6R)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide
SMILESC=CCN(C)C(=O)[C@H]1C[NH+]2CC[C@@H]1C[C@@H]2Cn1cc(-c2ccc(OC)cc2)nn1
InChIInChI=1S/C22H29N5O2/c1-4-10-25(2)22(28)20-14-26-11-9-17(20)12-18(26)13-27-15-21(23-24-27)16-5-7-19(29-3)8-6-16/h4-8,15,17-18,20H,1,9-14H2,2-3H3/p+1/t17-,18-,20+/m1/s1
InChIKeyRSZQWUWBLKGEBK-GGPKGHCWSA-O
XLogP0.89
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R,6R)-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11942014
benzyl-methyl-[[1-[[(2R,4R,5R)-5-[methyl(prop-2-enyl)carbamoyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]triazol-4-yl]methyl]azanium
CID 11943175
(3R,4S,6R)-N-(1,3-benzodioxol-5-ylmethyl)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11942554
(3R,4S,6R)-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-N-cyclopropyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11942646
(3R,4S,6R)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11941898
(3R,4R,6R)-N-benzyl-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11941804
(3R,4R,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11942072
methyl 1-[(3R,4R,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxylate
CID 11942825
(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)-N-cyclohexyl-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11942386
[(3R,4R,6R)-6-[[4-(3-aminophenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]-morpholin-4-ylmethanone
CID 11939884
6-[[4-(methoxymethyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 73148546

Frequently Asked Questions

What is the IUPAC name of (3R,4R,6R)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3R,4R,6R)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide (CID 11943183) is (3R,4R,6R)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3R,4R,6R)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3R,4R,6R)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide is C=CCN(C)C(=O)[C@H]1C[NH+]2CC[C@@H]1C[C@@H]2Cn1cc(-c2ccc(OC)cc2)nn1.
What is the InChIKey of (3R,4R,6R)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is RSZQWUWBLKGEBK-GGPKGHCWSA-O. The full InChI is InChI=1S/C22H29N5O2/c1-4-10-25(2)22(28)20-14-26-11-9-17(20)12-18(26)13-27-15-21(23-24-27)16-5-7-19(29-3)8-6-16/h4-8,15,17-18,20H,1,9-14H2,2-3H3/p+1/t17-,18-,20+/m1/s1.
What are the key properties of (3R,4R,6R)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide?
(3R,4R,6R)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 396.52 g/mol, XLogP of 0.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,6R)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 11943183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).