methyl 1-[[5-[(2-methoxyphenyl)methylcarbamoyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]triazole-4-carboxylate

C21H27N5O4 — CID 73149064

IUPACmethyl 1-[[5-[(2-methoxyphenyl)methylcarbamoyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CC2CC3CCN2CC3C(=O)NCc2ccccc2OC)nn1
InChIInChI=1S/C21H27N5O4/c1-29-19-6-4-3-5-15(19)10-22-20(27)17-12-25-8-7-14(17)9-16(25)11-26-13-18(23-24-26)21(28)30-2/h3-6,13-14,16-17H,7-12H2,1-2H3,(H,22,27)
InChIKeyOJPRDSQEFMYPHJ-UHFFFAOYSA-N
MW413.48 g/mol
LogP1.10
Rot. Bonds7

About methyl 1-[[5-[(2-methoxyphenyl)methylcarbamoyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]triazole-4-carboxylate

methyl 1-[[5-[(2-methoxyphenyl)methylcarbamoyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]triazole-4-carboxylate (PubChem CID 73149064) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is methyl 1-[[5-[(2-methoxyphenyl)methylcarbamoyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[5-[(2-methoxyphenyl)methylcarbamoyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]triazole-4-carboxylate
PubChem CID73149064
Molecular FormulaC21H27N5O4
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC Namemethyl 1-[[5-[(2-methoxyphenyl)methylcarbamoyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CC2CC3CCN2CC3C(=O)NCc2ccccc2OC)nn1
InChIInChI=1S/C21H27N5O4/c1-29-19-6-4-3-5-15(19)10-22-20(27)17-12-25-8-7-14(17)9-16(25)11-26-13-18(23-24-26)21(28)30-2/h3-6,13-14,16-17H,7-12H2,1-2H3,(H,22,27)
InChIKeyOJPRDSQEFMYPHJ-UHFFFAOYSA-N
XLogP1.10
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 1-[[5-[(2-methoxyphenyl)methylcarbamoyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]triazole-4-carboxylate with MolForge

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Related Compounds

(3S,4R,6R)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 162796159
N-[(2-methoxyphenyl)methyl]-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 74450789
(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
(3R,4S,6R)-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942085
(3S,4S,6R)-6-[[4-(1-hydroxycyclopentyl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 162808969
(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
(3S,4S,6R)-N-[(2-methoxyphenyl)methyl]-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 162885826
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-[(4-fluorophenyl)methyl]-6-[(4-phenyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942335
(3S,4R,6R)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-benzyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 163154251
(3R,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44716081

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[5-[(2-methoxyphenyl)methylcarbamoyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[[5-[(2-methoxyphenyl)methylcarbamoyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]triazole-4-carboxylate (CID 73149064) is methyl 1-[[5-[(2-methoxyphenyl)methylcarbamoyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[[5-[(2-methoxyphenyl)methylcarbamoyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[[5-[(2-methoxyphenyl)methylcarbamoyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]triazole-4-carboxylate is COC(=O)c1cn(CC2CC3CCN2CC3C(=O)NCc2ccccc2OC)nn1.
What is the InChIKey of methyl 1-[[5-[(2-methoxyphenyl)methylcarbamoyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]triazole-4-carboxylate?
The InChIKey is OJPRDSQEFMYPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4/c1-29-19-6-4-3-5-15(19)10-22-20(27)17-12-25-8-7-14(17)9-16(25)11-26-13-18(23-24-26)21(28)30-2/h3-6,13-14,16-17H,7-12H2,1-2H3,(H,22,27).
What are the key properties of methyl 1-[[5-[(2-methoxyphenyl)methylcarbamoyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]triazole-4-carboxylate?
methyl 1-[[5-[(2-methoxyphenyl)methylcarbamoyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]triazole-4-carboxylate has a molecular weight of 413.48 g/mol, XLogP of 1.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[5-[(2-methoxyphenyl)methylcarbamoyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]triazole-4-carboxylate is sourced from PubChem (CID 73149064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).