(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

C21H28N6O — CID 26742328

IUPAC(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
SMILESC=CCN(C)C(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(-c2cccc(N)c2)nn1
InChIInChI=1S/C21H28N6O/c1-3-8-25(2)21(28)19-13-26-9-7-15(19)11-18(26)12-27-14-20(23-24-27)16-5-4-6-17(22)10-16/h3-6,10,14-15,18-19H,1,7-9,11-13,22H2,2H3/t15-,18-,19+/m1/s1
InChIKeyLFSARBWNWQWAJM-LZQZEXGQSA-N
MW380.50 g/mol
LogP1.88
Rot. Bonds6

About (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

(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 (PubChem CID 26742328) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID26742328
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC Name(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
SMILESC=CCN(C)C(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(-c2cccc(N)c2)nn1
InChIInChI=1S/C21H28N6O/c1-3-8-25(2)21(28)19-13-26-9-7-15(19)11-18(26)12-27-14-20(23-24-27)16-5-4-6-17(22)10-16/h3-6,10,14-15,18-19H,1,7-9,11-13,22H2,2H3/t15-,18-,19+/m1/s1
InChIKeyLFSARBWNWQWAJM-LZQZEXGQSA-N
XLogP1.88
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCN(C)C(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(-c2cccc(N)c2)nn1.
What is the InChIKey of (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?
The InChIKey is LFSARBWNWQWAJM-LZQZEXGQSA-N. The full InChI is InChI=1S/C21H28N6O/c1-3-8-25(2)21(28)19-13-26-9-7-15(19)11-18(26)12-27-14-20(23-24-27)16-5-4-6-17(22)10-16/h3-6,10,14-15,18-19H,1,7-9,11-13,22H2,2H3/t15-,18-,19+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 380.50 g/mol, XLogP of 1.88, 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-(3-aminophenyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 26742328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).