4-[1-[(2-chloroquinolin-3-yl)methyl]piperidin-4-yl]-1-(1,3-oxazol-2-yl)butan-1-one

C22H24ClN3O2 — CID 16746754

IUPAC4-[1-[(2-chloroquinolin-3-yl)methyl]piperidin-4-yl]-1-(1,3-oxazol-2-yl)butan-1-one
SMILESO=C(CCCC1CCN(Cc2cc3ccccc3nc2Cl)CC1)c1ncco1
InChIInChI=1S/C22H24ClN3O2/c23-21-18(14-17-5-1-2-6-19(17)25-21)15-26-11-8-16(9-12-26)4-3-7-20(27)22-24-10-13-28-22/h1-2,5-6,10,13-14,16H,3-4,7-9,11-12,15H2
InChIKeyJAXWUOSMEOSVJZ-UHFFFAOYSA-N
MW397.91 g/mol
LogP5.14
Rot. Bonds7

About 4-[1-[(2-chloroquinolin-3-yl)methyl]piperidin-4-yl]-1-(1,3-oxazol-2-yl)butan-1-one

4-[1-[(2-chloroquinolin-3-yl)methyl]piperidin-4-yl]-1-(1,3-oxazol-2-yl)butan-1-one (PubChem CID 16746754) has the molecular formula C22H24ClN3O2 and a molecular weight of 397.91 g/mol. Its IUPAC name is 4-[1-[(2-chloroquinolin-3-yl)methyl]piperidin-4-yl]-1-(1,3-oxazol-2-yl)butan-1-one.

Molecular Properties

Compound Name4-[1-[(2-chloroquinolin-3-yl)methyl]piperidin-4-yl]-1-(1,3-oxazol-2-yl)butan-1-one
PubChem CID16746754
Molecular FormulaC22H24ClN3O2
Molecular Weight397.91 g/mol
Exact Mass397.16
IUPAC Name4-[1-[(2-chloroquinolin-3-yl)methyl]piperidin-4-yl]-1-(1,3-oxazol-2-yl)butan-1-one
SMILESO=C(CCCC1CCN(Cc2cc3ccccc3nc2Cl)CC1)c1ncco1
InChIInChI=1S/C22H24ClN3O2/c23-21-18(14-17-5-1-2-6-19(17)25-21)15-26-11-8-16(9-12-26)4-3-7-20(27)22-24-10-13-28-22/h1-2,5-6,10,13-14,16H,3-4,7-9,11-12,15H2
InChIKeyJAXWUOSMEOSVJZ-UHFFFAOYSA-N
XLogP5.14
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.91
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-chloroquinolin-3-yl)methyl]piperidin-4-yl]-1-(1,3-oxazol-2-yl)butan-1-one?
The IUPAC name of 4-[1-[(2-chloroquinolin-3-yl)methyl]piperidin-4-yl]-1-(1,3-oxazol-2-yl)butan-1-one (CID 16746754) is 4-[1-[(2-chloroquinolin-3-yl)methyl]piperidin-4-yl]-1-(1,3-oxazol-2-yl)butan-1-one.
What is the SMILES notation for 4-[1-[(2-chloroquinolin-3-yl)methyl]piperidin-4-yl]-1-(1,3-oxazol-2-yl)butan-1-one?
The canonical SMILES for 4-[1-[(2-chloroquinolin-3-yl)methyl]piperidin-4-yl]-1-(1,3-oxazol-2-yl)butan-1-one is O=C(CCCC1CCN(Cc2cc3ccccc3nc2Cl)CC1)c1ncco1.
What is the InChIKey of 4-[1-[(2-chloroquinolin-3-yl)methyl]piperidin-4-yl]-1-(1,3-oxazol-2-yl)butan-1-one?
The InChIKey is JAXWUOSMEOSVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O2/c23-21-18(14-17-5-1-2-6-19(17)25-21)15-26-11-8-16(9-12-26)4-3-7-20(27)22-24-10-13-28-22/h1-2,5-6,10,13-14,16H,3-4,7-9,11-12,15H2.
What are the key properties of 4-[1-[(2-chloroquinolin-3-yl)methyl]piperidin-4-yl]-1-(1,3-oxazol-2-yl)butan-1-one?
4-[1-[(2-chloroquinolin-3-yl)methyl]piperidin-4-yl]-1-(1,3-oxazol-2-yl)butan-1-one has a molecular weight of 397.91 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-chloroquinolin-3-yl)methyl]piperidin-4-yl]-1-(1,3-oxazol-2-yl)butan-1-one is sourced from PubChem (CID 16746754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).