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

C15H25N5O2 — CID 11942527

IUPAC(3R,4R,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCN(C)C(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(CCO)nn1
InChIInChI=1S/C15H25N5O2/c1-18(2)15(22)14-10-19-5-3-11(14)7-13(19)9-20-8-12(4-6-21)16-17-20/h8,11,13-14,21H,3-7,9-10H2,1-2H3/t11-,13-,14+/m1/s1
InChIKeyRHXJZZMVBUWVFK-BNOWGMLFSA-N
MW307.40 g/mol
LogP-0.39
Rot. Bonds5

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

(3R,4R,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 11942527) has the molecular formula C15H25N5O2 and a molecular weight of 307.40 g/mol. Its IUPAC name is (3R,4R,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3R,4R,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID11942527
Molecular FormulaC15H25N5O2
Molecular Weight307.40 g/mol
Exact Mass307.20
IUPAC Name(3R,4R,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCN(C)C(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(CCO)nn1
InChIInChI=1S/C15H25N5O2/c1-18(2)15(22)14-10-19-5-3-11(14)7-13(19)9-20-8-12(4-6-21)16-17-20/h8,11,13-14,21H,3-7,9-10H2,1-2H3/t11-,13-,14+/m1/s1
InChIKeyRHXJZZMVBUWVFK-BNOWGMLFSA-N
XLogP-0.39
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
(3R,4S,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11941879
6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 73148476
(3R,4S,6R)-N-(2-acetamidoethyl)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942459
(3S,4R,6R)-N-(2-acetamidoethyl)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 162917404
[(3R,4R,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-morpholin-4-ylmethanone
CID 11941959
(3R,6R)-N-cyclohexyl-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44716097
(3R,4S,6R)-N,N-dimethyl-6-[(4-pyridin-2-yltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 40721877
(3R,6R)-N,N-dimethyl-6-[[4-(4-phenylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44716207
[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
(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

Frequently Asked Questions

What is the IUPAC name of (3R,4R,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3R,4R,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 11942527) is (3R,4R,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3R,4R,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3R,4R,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide is CN(C)C(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(CCO)nn1.
What is the InChIKey of (3R,4R,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is RHXJZZMVBUWVFK-BNOWGMLFSA-N. The full InChI is InChI=1S/C15H25N5O2/c1-18(2)15(22)14-10-19-5-3-11(14)7-13(19)9-20-8-12(4-6-21)16-17-20/h8,11,13-14,21H,3-7,9-10H2,1-2H3/t11-,13-,14+/m1/s1.
What are the key properties of (3R,4R,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
(3R,4R,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 307.40 g/mol, XLogP of -0.39, 5 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-(2-hydroxyethyl)triazol-1-yl]methyl]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 11942527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).