methyl 1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-oxabicyclo[2.2.2]octane-4-carboxylate

C19H27N3O3 — CID 167913462

IUPACmethyl 1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-oxabicyclo[2.2.2]octane-4-carboxylate
SMILESCOC(=O)C12CCC(CN3CCN(c4ccccn4)CC3)(CC1)OC2
InChIInChI=1S/C19H27N3O3/c1-24-17(23)18-5-7-19(8-6-18,25-15-18)14-21-10-12-22(13-11-21)16-4-2-3-9-20-16/h2-4,9H,5-8,10-15H2,1H3
InChIKeyLPESDPWKIYFELJ-UHFFFAOYSA-N
MW345.44 g/mol
LogP1.71
Rot. Bonds4

About methyl 1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-oxabicyclo[2.2.2]octane-4-carboxylate

methyl 1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-oxabicyclo[2.2.2]octane-4-carboxylate (PubChem CID 167913462) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is methyl 1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-oxabicyclo[2.2.2]octane-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-oxabicyclo[2.2.2]octane-4-carboxylate
PubChem CID167913462
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Namemethyl 1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-oxabicyclo[2.2.2]octane-4-carboxylate
SMILESCOC(=O)C12CCC(CN3CCN(c4ccccn4)CC3)(CC1)OC2
InChIInChI=1S/C19H27N3O3/c1-24-17(23)18-5-7-19(8-6-18,25-15-18)14-21-10-12-22(13-11-21)16-4-2-3-9-20-16/h2-4,9H,5-8,10-15H2,1H3
InChIKeyLPESDPWKIYFELJ-UHFFFAOYSA-N
XLogP1.71
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-oxabicyclo[2.2.2]octane-4-carboxylate with MolForge

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Related Compounds

1-[(2-methyloxiran-2-yl)methyl]-4-pyridin-2-ylpiperazine
CID 87852437
methyl 2-(4-pyridin-2-ylpiperazin-1-yl)acetate
CID 6469766
3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]oxolane-3-carboxylic acid
CID 62271743
1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]cyclopentane-1-carboxylic acid
CID 62271935
1-methyl-4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-4-ol
CID 143049058
N-methyl-1-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]oxolan-3-yl]methanamine
CID 62263035
1-(4-acetylpiperazin-1-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 108508501
methyl 4-[(2R)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]benzoate
CID 1300433
1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethanone
CID 122598259
methyl 4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]benzoate;dihydrochloride
CID 2937127
2-acetamido-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 71157049
methyl 2-[(3S)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]acetate
CID 124721465

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-oxabicyclo[2.2.2]octane-4-carboxylate?
The IUPAC name of methyl 1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-oxabicyclo[2.2.2]octane-4-carboxylate (CID 167913462) is methyl 1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-oxabicyclo[2.2.2]octane-4-carboxylate.
What is the SMILES notation for methyl 1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-oxabicyclo[2.2.2]octane-4-carboxylate?
The canonical SMILES for methyl 1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-oxabicyclo[2.2.2]octane-4-carboxylate is COC(=O)C12CCC(CN3CCN(c4ccccn4)CC3)(CC1)OC2.
What is the InChIKey of methyl 1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-oxabicyclo[2.2.2]octane-4-carboxylate?
The InChIKey is LPESDPWKIYFELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-24-17(23)18-5-7-19(8-6-18,25-15-18)14-21-10-12-22(13-11-21)16-4-2-3-9-20-16/h2-4,9H,5-8,10-15H2,1H3.
What are the key properties of methyl 1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-oxabicyclo[2.2.2]octane-4-carboxylate?
methyl 1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-oxabicyclo[2.2.2]octane-4-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-oxabicyclo[2.2.2]octane-4-carboxylate is sourced from PubChem (CID 167913462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).