1-azabicyclo[2.2.1]heptane-2-carboxylic acid;bis(5-(1-azabicyclo[2.2.1]heptan-2-yl)-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole);methyl 1-azabicyclo[2.2.1]heptane-2-carboxylate

C55H58N12O6 — CID 161196653

IUPAC1-azabicyclo[2.2.1]heptane-2-carboxylic acid;bis(5-(1-azabicyclo[2.2.1]heptan-2-yl)-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole);methyl 1-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESC(#Cc1ccccn1)c1ccc(-c2noc(C3CC4CCN3C4)n2)nc1.C(#Cc1ccccn1)c1ccc(-c2noc(C3CC4CCN3C4)n2)nc1.COC(=O)C1CC2CCN1C2.O=C(O)C1CC2CCN1C2
InChIInChI=1S/2C20H17N5O.C8H13NO2.C7H11NO2/c2*1-2-9-21-16(3-1)6-4-14-5-7-17(22-12-14)19-23-20(26-24-19)18-11-15-8-10-25(18)13-15;1-11-8(10)7-4-6-2-3-9(7)5-6;9-7(10)6-3-5-1-2-8(6)4-5/h2*1-3,5,7,9,12,15,18H,8,10-11,13H2;6-7H,2-5H2,1H3;5-6H,1-4H2,(H,9,10)
InChIKeyUUKYGZCRWMWSDB-UHFFFAOYSA-N
MW983.15 g/mol
LogP5.80
Rot. Bonds6

About 1-azabicyclo[2.2.1]heptane-2-carboxylic acid;bis(5-(1-azabicyclo[2.2.1]heptan-2-yl)-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole);methyl 1-azabicyclo[2.2.1]heptane-2-carboxylate

1-azabicyclo[2.2.1]heptane-2-carboxylic acid;bis(5-(1-azabicyclo[2.2.1]heptan-2-yl)-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole);methyl 1-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 161196653) has the molecular formula C55H58N12O6 and a molecular weight of 983.15 g/mol. Its IUPAC name is 1-azabicyclo[2.2.1]heptane-2-carboxylic acid;bis(5-(1-azabicyclo[2.2.1]heptan-2-yl)-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole);methyl 1-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name1-azabicyclo[2.2.1]heptane-2-carboxylic acid;bis(5-(1-azabicyclo[2.2.1]heptan-2-yl)-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole);methyl 1-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID161196653
Molecular FormulaC55H58N12O6
Molecular Weight983.15 g/mol
Exact Mass982.46
IUPAC Name1-azabicyclo[2.2.1]heptane-2-carboxylic acid;bis(5-(1-azabicyclo[2.2.1]heptan-2-yl)-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole);methyl 1-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESC(#Cc1ccccn1)c1ccc(-c2noc(C3CC4CCN3C4)n2)nc1.C(#Cc1ccccn1)c1ccc(-c2noc(C3CC4CCN3C4)n2)nc1.COC(=O)C1CC2CCN1C2.O=C(O)C1CC2CCN1C2
InChIInChI=1S/2C20H17N5O.C8H13NO2.C7H11NO2/c2*1-2-9-21-16(3-1)6-4-14-5-7-17(22-12-14)19-23-20(26-24-19)18-11-15-8-10-25(18)13-15;1-11-8(10)7-4-6-2-3-9(7)5-6;9-7(10)6-3-5-1-2-8(6)4-5/h2*1-3,5,7,9,12,15,18H,8,10-11,13H2;6-7H,2-5H2,1H3;5-6H,1-4H2,(H,9,10)
InChIKeyUUKYGZCRWMWSDB-UHFFFAOYSA-N
XLogP5.80
TPSA205.96 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds6
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.15
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-azabicyclo[2.2.1]heptane-2-carboxylic acid;bis(5-(1-azabicyclo[2.2.1]heptan-2-yl)-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole);methyl 1-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

potassium;tert-butyl (2R)-4,4-difluoro-2-[3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2R)-4,4-difluoropyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2R,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2R)-4-oxopyrrolidine-1,2-dicarboxylate;(2R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;N-ethyl-N-(trifluoro-λ4-sulfanyl)ethanamine;(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;N'-hydroxy-5-(2-pyridin-2-ylethynyl)pyridine-2-carboximidamide;hydroxide
CID 172948968
5-[(2R)-4,4-difluoropyrrolidin-2-yl]-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole
CID 90327676
5-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole
CID 90315596
tert-butyl 2-[3-(5-ethynyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 89262820
1-[4-[(2S,4R)-4-hydroxy-2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]piperidin-1-yl]ethanone
CID 26743656
2-(methylamino)-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone;hydrochloride
CID 120704250
2-(N-methylanilino)-1-[(2R)-2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
CID 97125511
2-(4-methoxyphenyl)-N-[(3S,5S)-1-methyl-5-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]acetamide
CID 25338373
methyl (2R)-2-(2-chloro-6-fluorophenyl)-2-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]acetate
CID 99782788
(1-methylpyrazol-3-yl)-[(3S)-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 92567101
3-amino-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one
CID 119870857
(2R)-2-amino-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one
CID 119870841

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.1]heptane-2-carboxylic acid;bis(5-(1-azabicyclo[2.2.1]heptan-2-yl)-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole);methyl 1-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 1-azabicyclo[2.2.1]heptane-2-carboxylic acid;bis(5-(1-azabicyclo[2.2.1]heptan-2-yl)-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole);methyl 1-azabicyclo[2.2.1]heptane-2-carboxylate (CID 161196653) is 1-azabicyclo[2.2.1]heptane-2-carboxylic acid;bis(5-(1-azabicyclo[2.2.1]heptan-2-yl)-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole);methyl 1-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 1-azabicyclo[2.2.1]heptane-2-carboxylic acid;bis(5-(1-azabicyclo[2.2.1]heptan-2-yl)-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole);methyl 1-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 1-azabicyclo[2.2.1]heptane-2-carboxylic acid;bis(5-(1-azabicyclo[2.2.1]heptan-2-yl)-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole);methyl 1-azabicyclo[2.2.1]heptane-2-carboxylate is C(#Cc1ccccn1)c1ccc(-c2noc(C3CC4CCN3C4)n2)nc1.C(#Cc1ccccn1)c1ccc(-c2noc(C3CC4CCN3C4)n2)nc1.COC(=O)C1CC2CCN1C2.O=C(O)C1CC2CCN1C2.
What is the InChIKey of 1-azabicyclo[2.2.1]heptane-2-carboxylic acid;bis(5-(1-azabicyclo[2.2.1]heptan-2-yl)-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole);methyl 1-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is UUKYGZCRWMWSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H17N5O.C8H13NO2.C7H11NO2/c2*1-2-9-21-16(3-1)6-4-14-5-7-17(22-12-14)19-23-20(26-24-19)18-11-15-8-10-25(18)13-15;1-11-8(10)7-4-6-2-3-9(7)5-6;9-7(10)6-3-5-1-2-8(6)4-5/h2*1-3,5,7,9,12,15,18H,8,10-11,13H2;6-7H,2-5H2,1H3;5-6H,1-4H2,(H,9,10).
What are the key properties of 1-azabicyclo[2.2.1]heptane-2-carboxylic acid;bis(5-(1-azabicyclo[2.2.1]heptan-2-yl)-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole);methyl 1-azabicyclo[2.2.1]heptane-2-carboxylate?
1-azabicyclo[2.2.1]heptane-2-carboxylic acid;bis(5-(1-azabicyclo[2.2.1]heptan-2-yl)-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole);methyl 1-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 983.15 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.1]heptane-2-carboxylic acid;bis(5-(1-azabicyclo[2.2.1]heptan-2-yl)-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole);methyl 1-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 161196653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).