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

C25H30N5O3+ — CID 11942072

IUPAC(3R,4R,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide
SMILESCOc1ccccc1CNC(=O)[C@H]1C[NH+]2CC[C@@H]1C[C@@H]2Cn1cc(-c2cccc(O)c2)nn1
InChIInChI=1S/C25H29N5O3/c1-33-24-8-3-2-5-19(24)13-26-25(32)22-15-29-10-9-17(22)11-20(29)14-30-16-23(27-28-30)18-6-4-7-21(31)12-18/h2-8,12,16-17,20,22,31H,9-11,13-15H2,1H3,(H,26,32)/p+1/t17-,20-,22+/m1/s1
InChIKeyFATZKUQQYDHMNU-ZNLUXHQJSA-O
MW448.55 g/mol
LogP1.27
Rot. Bonds7

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

(3R,4R,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 11942072) has the molecular formula C25H30N5O3+ and a molecular weight of 448.55 g/mol. Its IUPAC name is (3R,4R,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3R,4R,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide
PubChem CID11942072
Molecular FormulaC25H30N5O3+
Molecular Weight448.55 g/mol
Exact Mass448.23
IUPAC Name(3R,4R,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide
SMILESCOc1ccccc1CNC(=O)[C@H]1C[NH+]2CC[C@@H]1C[C@@H]2Cn1cc(-c2cccc(O)c2)nn1
InChIInChI=1S/C25H29N5O3/c1-33-24-8-3-2-5-19(24)13-26-25(32)22-15-29-10-9-17(22)11-20(29)14-30-16-23(27-28-30)18-6-4-7-21(31)12-18/h2-8,12,16-17,20,22,31H,9-11,13-15H2,1H3,(H,26,32)/p+1/t17-,20-,22+/m1/s1
InChIKeyFATZKUQQYDHMNU-ZNLUXHQJSA-O
XLogP1.27
TPSA93.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R,4R,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-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-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11942084
(3S,4S,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 162818471
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,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
6-[[4-(3-aminophenyl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 73147299
(3R,4R,6R)-N-[(2-methoxyphenyl)methyl]-6-[[4-(4-phenylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 25388825
(3R,4S,6R)-N-[(2-methoxyphenyl)methyl]-6-[[4-(4-phenylphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 25388827
N-[(2-methoxyphenyl)methyl]-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 74450789
(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-(4-tert-butylphenyl)triazol-1-yl]methyl]-N-cyclopropyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11942646
[(3R,4R,6R)-6-[[4-(3-aminophenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]-morpholin-4-ylmethanone
CID 11939884
(3R,4S,6R)-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11942590

Frequently Asked Questions

What is the IUPAC name of (3R,4R,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (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) is (3R,4R,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3R,4R,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3R,4R,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide is COc1ccccc1CNC(=O)[C@H]1C[NH+]2CC[C@@H]1C[C@@H]2Cn1cc(-c2cccc(O)c2)nn1.
What is the InChIKey of (3R,4R,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is FATZKUQQYDHMNU-ZNLUXHQJSA-O. The full InChI is InChI=1S/C25H29N5O3/c1-33-24-8-3-2-5-19(24)13-26-25(32)22-15-29-10-9-17(22)11-20(29)14-30-16-23(27-28-30)18-6-4-7-21(31)12-18/h2-8,12,16-17,20,22,31H,9-11,13-15H2,1H3,(H,26,32)/p+1/t17-,20-,22+/m1/s1.
What are the key properties of (3R,4R,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide?
(3R,4R,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 448.55 g/mol, XLogP of 1.27, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 11942072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).