(3R,4S,6R)-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-N-phenyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide

C20H28N5O2+ — CID 11942132

IUPAC(3R,4S,6R)-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-N-phenyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide
SMILESCC(C)(O)c1cn(C[C@H]2C[C@@H]3CC[NH+]2C[C@@H]3C(=O)Nc2ccccc2)nn1
InChIInChI=1S/C20H27N5O2/c1-20(2,27)18-13-25(23-22-18)11-16-10-14-8-9-24(16)12-17(14)19(26)21-15-6-4-3-5-7-15/h3-7,13-14,16-17,27H,8-12H2,1-2H3,(H,21,26)/p+1/t14-,16+,17-/m0/s1
InChIKeyPWDMLAUPZUYCJM-UAGQMJEPSA-O
MW370.48 g/mol
LogP0.44
Rot. Bonds5

About (3R,4S,6R)-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-N-phenyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide

(3R,4S,6R)-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-N-phenyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 11942132) has the molecular formula C20H28N5O2+ and a molecular weight of 370.48 g/mol. Its IUPAC name is (3R,4S,6R)-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-N-phenyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3R,4S,6R)-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-N-phenyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide
PubChem CID11942132
Molecular FormulaC20H28N5O2+
Molecular Weight370.48 g/mol
Exact Mass370.22
IUPAC Name(3R,4S,6R)-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-N-phenyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide
SMILESCC(C)(O)c1cn(C[C@H]2C[C@@H]3CC[NH+]2C[C@@H]3C(=O)Nc2ccccc2)nn1
InChIInChI=1S/C20H27N5O2/c1-20(2,27)18-13-25(23-22-18)11-16-10-14-8-9-24(16)12-17(14)19(26)21-15-6-4-3-5-7-15/h3-7,13-14,16-17,27H,8-12H2,1-2H3,(H,21,26)/p+1/t14-,16+,17-/m0/s1
InChIKeyPWDMLAUPZUYCJM-UAGQMJEPSA-O
XLogP0.44
TPSA84.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R,4S,6R)-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-N-phenyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4S,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-phenyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11942128
(3R,4S,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11942324
(3R,4S,6R)-6-[(4-tert-butyltriazol-1-yl)methyl]-N-cyclopropyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11942220
(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
(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,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-(phenoxymethyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11941886
(3R,4R,6R)-N-cyclopropyl-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11942642
(3R,4R,6R)-N-(2-acetamidoethyl)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11942460
(3R,4S,6R)-N-benzyl-6-[[4-(cyclohexylmethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11942038
(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,4S,6R)-6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11941890

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-N-phenyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3R,4S,6R)-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-N-phenyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide (CID 11942132) is (3R,4S,6R)-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-N-phenyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3R,4S,6R)-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-N-phenyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3R,4S,6R)-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-N-phenyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide is CC(C)(O)c1cn(C[C@H]2C[C@@H]3CC[NH+]2C[C@@H]3C(=O)Nc2ccccc2)nn1.
What is the InChIKey of (3R,4S,6R)-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-N-phenyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is PWDMLAUPZUYCJM-UAGQMJEPSA-O. The full InChI is InChI=1S/C20H27N5O2/c1-20(2,27)18-13-25(23-22-18)11-16-10-14-8-9-24(16)12-17(14)19(26)21-15-6-4-3-5-7-15/h3-7,13-14,16-17,27H,8-12H2,1-2H3,(H,21,26)/p+1/t14-,16+,17-/m0/s1.
What are the key properties of (3R,4S,6R)-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-N-phenyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide?
(3R,4S,6R)-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-N-phenyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 370.48 g/mol, XLogP of 0.44, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6R)-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-N-phenyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 11942132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).