methyl 1-[(3R,4R,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxylate

C24H32N5O4+ — CID 11942825

IUPACmethyl 1-[(3R,4R,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)[C@H]2C[NH+]3CC[C@@H]2C[C@@H]3Cn2cc(-c3cccc(O)c3)nn2)CC1
InChIInChI=1S/C24H31N5O4/c1-33-24(32)16-5-8-27(9-6-16)23(31)21-14-28-10-7-17(21)11-19(28)13-29-15-22(25-26-29)18-3-2-4-20(30)12-18/h2-4,12,15-17,19,21,30H,5-11,13-14H2,1H3/p+1/t17-,19-,21+/m1/s1
InChIKeyQUQJGIPOTAUDQD-QFUCXCTJSA-O
MW454.55 g/mol
LogP0.36
Rot. Bonds5

About methyl 1-[(3R,4R,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxylate

methyl 1-[(3R,4R,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxylate (PubChem CID 11942825) has the molecular formula C24H32N5O4+ and a molecular weight of 454.55 g/mol. Its IUPAC name is methyl 1-[(3R,4R,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3R,4R,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxylate
PubChem CID11942825
Molecular FormulaC24H32N5O4+
Molecular Weight454.55 g/mol
Exact Mass454.24
IUPAC Namemethyl 1-[(3R,4R,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)[C@H]2C[NH+]3CC[C@@H]2C[C@@H]3Cn2cc(-c3cccc(O)c3)nn2)CC1
InChIInChI=1S/C24H31N5O4/c1-33-24(32)16-5-8-27(9-6-16)23(31)21-14-28-10-7-17(21)11-19(28)13-29-15-22(25-26-29)18-3-2-4-20(30)12-18/h2-4,12,15-17,19,21,30H,5-11,13-14H2,1H3/p+1/t17-,19-,21+/m1/s1
InChIKeyQUQJGIPOTAUDQD-QFUCXCTJSA-O
XLogP0.36
TPSA101.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 1-[(3R,4R,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxylate with MolForge

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Related Compounds

methyl 1-[(3R,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxylate
CID 44716412
[(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,4R,6R)-N-cyclohexyl-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11942386
(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
1-[(3R,4S,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxamide
CID 11942897
(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-(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-propan-2-yl-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11942590
(3R,4R,6R)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11943183
[4-(2-methoxyphenyl)piperazin-1-yl]-[(3R,4R,6R)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]methanone
CID 11939819
(3R,4R,6R)-N-cyclopropyl-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11942230

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3R,4R,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxylate?
The IUPAC name of 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) is methyl 1-[(3R,4R,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[(3R,4R,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[(3R,4R,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)[C@H]2C[NH+]3CC[C@@H]2C[C@@H]3Cn2cc(-c3cccc(O)c3)nn2)CC1.
What is the InChIKey of methyl 1-[(3R,4R,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxylate?
The InChIKey is QUQJGIPOTAUDQD-QFUCXCTJSA-O. The full InChI is InChI=1S/C24H31N5O4/c1-33-24(32)16-5-8-27(9-6-16)23(31)21-14-28-10-7-17(21)11-19(28)13-29-15-22(25-26-29)18-3-2-4-20(30)12-18/h2-4,12,15-17,19,21,30H,5-11,13-14H2,1H3/p+1/t17-,19-,21+/m1/s1.
What are the key properties of methyl 1-[(3R,4R,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxylate?
methyl 1-[(3R,4R,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxylate has a molecular weight of 454.55 g/mol, XLogP of 0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3R,4R,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 11942825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).