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

C20H28N6O — CID 11942109

IUPAC(3R,4S,6R)-6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCN(C)Cc1cn(C[C@H]2C[C@@H]3CCN2C[C@@H]3C(=O)Nc2ccccc2)nn1
InChIInChI=1S/C20H28N6O/c1-24(2)11-17-12-26(23-22-17)13-18-10-15-8-9-25(18)14-19(15)20(27)21-16-6-4-3-5-7-16/h3-7,12,15,18-19H,8-11,13-14H2,1-2H3,(H,21,27)/t15-,18+,19-/m0/s1
InChIKeyAESUIWORDHIPMF-IPELMVKDSA-N
MW368.49 g/mol
LogP1.69
Rot. Bonds6

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

(3R,4S,6R)-6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 11942109) has the molecular formula C20H28N6O and a molecular weight of 368.49 g/mol. Its IUPAC name is (3R,4S,6R)-6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3R,4S,6R)-6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID11942109
Molecular FormulaC20H28N6O
Molecular Weight368.49 g/mol
Exact Mass368.23
IUPAC Name(3R,4S,6R)-6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCN(C)Cc1cn(C[C@H]2C[C@@H]3CCN2C[C@@H]3C(=O)Nc2ccccc2)nn1
InChIInChI=1S/C20H28N6O/c1-24(2)11-17-12-26(23-22-17)13-18-10-15-8-9-25(18)14-19(15)20(27)21-16-6-4-3-5-7-16/h3-7,12,15,18-19H,8-11,13-14H2,1-2H3,(H,21,27)/t15-,18+,19-/m0/s1
InChIKeyAESUIWORDHIPMF-IPELMVKDSA-N
XLogP1.69
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3R,4S,6R)-6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 11942109) is (3R,4S,6R)-6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3R,4S,6R)-6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3R,4S,6R)-6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide is CN(C)Cc1cn(C[C@H]2C[C@@H]3CCN2C[C@@H]3C(=O)Nc2ccccc2)nn1.
What is the InChIKey of (3R,4S,6R)-6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is AESUIWORDHIPMF-IPELMVKDSA-N. The full InChI is InChI=1S/C20H28N6O/c1-24(2)11-17-12-26(23-22-17)13-18-10-15-8-9-25(18)14-19(15)20(27)21-16-6-4-3-5-7-16/h3-7,12,15,18-19H,8-11,13-14H2,1-2H3,(H,21,27)/t15-,18+,19-/m0/s1.
What are the key properties of (3R,4S,6R)-6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
(3R,4S,6R)-6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 368.49 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6R)-6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 11942109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).