methyl 2-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]bicyclo[2.2.2]octane-1-carboxylate

C22H24Cl2N2O4 — CID 175987620

IUPACmethyl 2-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(CC1)CC2OCc1c(-c2c(Cl)cncc2Cl)noc1C1CC1
InChIInChI=1S/C22H24Cl2N2O4/c1-28-21(27)22-6-4-12(5-7-22)8-17(22)29-11-14-19(26-30-20(14)13-2-3-13)18-15(23)9-25-10-16(18)24/h9-10,12-13,17H,2-8,11H2,1H3
InChIKeyJYEXIJLWNIFLLV-UHFFFAOYSA-N
MW451.35 g/mol
LogP5.56
Rot. Bonds6

About methyl 2-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]bicyclo[2.2.2]octane-1-carboxylate

methyl 2-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 175987620) has the molecular formula C22H24Cl2N2O4 and a molecular weight of 451.35 g/mol. Its IUPAC name is methyl 2-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]bicyclo[2.2.2]octane-1-carboxylate
PubChem CID175987620
Molecular FormulaC22H24Cl2N2O4
Molecular Weight451.35 g/mol
Exact Mass450.11
IUPAC Namemethyl 2-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(CC1)CC2OCc1c(-c2c(Cl)cncc2Cl)noc1C1CC1
InChIInChI=1S/C22H24Cl2N2O4/c1-28-21(27)22-6-4-12(5-7-22)8-17(22)29-11-14-19(26-30-20(14)13-2-3-13)18-15(23)9-25-10-16(18)24/h9-10,12-13,17H,2-8,11H2,1H3
InChIKeyJYEXIJLWNIFLLV-UHFFFAOYSA-N
XLogP5.56
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.35
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]bicyclo[2.2.2]octane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]cyclohexan-1-one;ethane
CID 145100715
2-chloro-1-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethanone
CID 138584936
5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[(4-ethenyl-1-bicyclo[2.2.2]octanyl)oxymethyl]-1,2-oxazole
CID 138584573
6-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]hexan-1-ol
CID 138602342
[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methylphosphonic acid
CID 138584982
2-[4-[(E)-2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]phenyl]-N-methylacetamide
CID 138602268
methyl 4-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-fluorobenzoate
CID 138585043
2-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-8-methoxyquinoline-6-carboxylic acid
CID 138602028
methyl 7-[4-[[5-cyclobutyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]phenyl]isoquinoline-3-carboxylate
CID 59321535
3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-methylbicyclo[3.2.1]octan-8-ol
CID 155297996
[(3S,3aR,6S,6aR)-6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3-yl] benzoate
CID 154946335
6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-4-ethyl-1-methylcyclohexyl]ethynyl]-4-methoxyquinoline-2-carboxylic acid
CID 155027308

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of methyl 2-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]bicyclo[2.2.2]octane-1-carboxylate (CID 175987620) is methyl 2-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for methyl 2-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for methyl 2-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]bicyclo[2.2.2]octane-1-carboxylate is COC(=O)C12CCC(CC1)CC2OCc1c(-c2c(Cl)cncc2Cl)noc1C1CC1.
What is the InChIKey of methyl 2-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is JYEXIJLWNIFLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N2O4/c1-28-21(27)22-6-4-12(5-7-22)8-17(22)29-11-14-19(26-30-20(14)13-2-3-13)18-15(23)9-25-10-16(18)24/h9-10,12-13,17H,2-8,11H2,1H3.
What are the key properties of methyl 2-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]bicyclo[2.2.2]octane-1-carboxylate?
methyl 2-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 451.35 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 175987620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).