[4-(4-methoxyphenyl)oxan-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

C22H27N3O3 — CID 47718009

IUPAC[4-(4-methoxyphenyl)oxan-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCOc1ccc(C2(C(=O)N3CCN(c4ccccn4)CC3)CCOCC2)cc1
InChIInChI=1S/C22H27N3O3/c1-27-19-7-5-18(6-8-19)22(9-16-28-17-10-22)21(26)25-14-12-24(13-15-25)20-4-2-3-11-23-20/h2-8,11H,9-10,12-17H2,1H3
InChIKeyZXTOJVGDRMIRNX-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.49
Rot. Bonds4

About [4-(4-methoxyphenyl)oxan-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

[4-(4-methoxyphenyl)oxan-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (PubChem CID 47718009) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)oxan-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)oxan-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
PubChem CID47718009
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name[4-(4-methoxyphenyl)oxan-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCOc1ccc(C2(C(=O)N3CCN(c4ccccn4)CC3)CCOCC2)cc1
InChIInChI=1S/C22H27N3O3/c1-27-19-7-5-18(6-8-19)22(9-16-28-17-10-22)21(26)25-14-12-24(13-15-25)20-4-2-3-11-23-20/h2-8,11H,9-10,12-17H2,1H3
InChIKeyZXTOJVGDRMIRNX-UHFFFAOYSA-N
XLogP2.49
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(4-fluorophenyl)oxan-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 91959193
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 113198678
[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]-(4-phenyloxan-4-yl)methanone
CID 122335188
[4-(6-benzyl-2-pyridinyl)piperidin-1-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone
CID 129456421
2-(4-methoxyphenyl)-2-methyl-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 110436668
[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-phenyloxan-4-yl)methanone
CID 121113860
[4-(4-methoxyphenyl)oxan-4-yl]-[(3S)-3-(3-phenoxypyrazin-2-yl)piperidin-1-yl]methanone
CID 129459227
[(3R)-3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone
CID 124998730
[4-(4-fluorophenyl)piperazin-1-yl]-[1-(4-methoxyphenyl)cyclopropyl]methanone
CID 113198428
1-[(2S)-2-(2-methoxyphenyl)-4-[4-(4-methoxyphenyl)oxane-4-carbonyl]piperazin-1-yl]ethanone
CID 129460072
[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-(4-phenyloxan-4-yl)methanone
CID 122333244
[(2S)-2-[6-(4-methoxyphenoxy)-2-pyridinyl]morpholin-4-yl]-(4-phenyloxan-4-yl)methanone
CID 124961302

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)oxan-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [4-(4-methoxyphenyl)oxan-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (CID 47718009) is [4-(4-methoxyphenyl)oxan-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(4-methoxyphenyl)oxan-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(4-methoxyphenyl)oxan-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is COc1ccc(C2(C(=O)N3CCN(c4ccccn4)CC3)CCOCC2)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)oxan-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The InChIKey is ZXTOJVGDRMIRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-27-19-7-5-18(6-8-19)22(9-16-28-17-10-22)21(26)25-14-12-24(13-15-25)20-4-2-3-11-23-20/h2-8,11H,9-10,12-17H2,1H3.
What are the key properties of [4-(4-methoxyphenyl)oxan-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
[4-(4-methoxyphenyl)oxan-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone has a molecular weight of 381.48 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)oxan-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 47718009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).