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

C24H31N5O4 — CID 44716412

IUPACmethyl 1-[(3R,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)[C@H]2CN3CCC2C[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/t17?,19-,21+/m1/s1
InChIKeyQUQJGIPOTAUDQD-FMVHKLRBSA-N
MW453.54 g/mol
LogP1.77
Rot. Bonds5

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

methyl 1-[(3R,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxylate (PubChem CID 44716412) has the molecular formula C24H31N5O4 and a molecular weight of 453.54 g/mol. Its IUPAC name is methyl 1-[(3R,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3R,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxylate
PubChem CID44716412
Molecular FormulaC24H31N5O4
Molecular Weight453.54 g/mol
Exact Mass453.24
IUPAC Namemethyl 1-[(3R,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)[C@H]2CN3CCC2C[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/t17?,19-,21+/m1/s1
InChIKeyQUQJGIPOTAUDQD-FMVHKLRBSA-N
XLogP1.77
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

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,4R,6R)-N-cyclopropyl-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942199
(3S,4S,6R)-N-(2-acetamidoethyl)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 162797178
(3R,4R,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 40722033
(3R,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44716178
(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
[4-(2-methoxyphenyl)piperazin-1-yl]-[6-[(4-phenyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]methanone
CID 73147256
[4-(2-methoxyphenyl)piperazin-1-yl]-[(3R,4S,6R)-6-[(4-phenyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]methanone
CID 11939866
[4-(2-methoxyphenyl)piperazin-1-yl]-[(3S,4S,6R)-6-[(4-phenyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]methanone
CID 162796232
[(3R,4S,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-pyrrolidin-1-ylmethanone
CID 11943160
(3R,4R,6R)-6-[[4-(3-aminophenyl)triazol-1-yl]methyl]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11939800
[6-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-morpholin-4-ylmethanone
CID 73148530

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3R,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxylate?
The IUPAC name of 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) is methyl 1-[(3R,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[(3R,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[(3R,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)[C@H]2CN3CCC2C[C@@H]3Cn2cc(-c3cccc(O)c3)nn2)CC1.
What is the InChIKey of methyl 1-[(3R,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxylate?
The InChIKey is QUQJGIPOTAUDQD-FMVHKLRBSA-N. 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/t17?,19-,21+/m1/s1.
What are the key properties of methyl 1-[(3R,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxylate?
methyl 1-[(3R,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxylate has a molecular weight of 453.54 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3R,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 44716412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).