4-[1-[(2-chloro-8-methylquinolin-3-yl)methyl]piperidin-4-yl]-1-(1,3-oxazol-2-yl)butan-1-one

C23H26ClN3O2 — CID 16746756

IUPAC4-[1-[(2-chloro-8-methylquinolin-3-yl)methyl]piperidin-4-yl]-1-(1,3-oxazol-2-yl)butan-1-one
SMILESCc1cccc2cc(CN3CCC(CCCC(=O)c4ncco4)CC3)c(Cl)nc12
InChIInChI=1S/C23H26ClN3O2/c1-16-4-2-6-18-14-19(22(24)26-21(16)18)15-27-11-8-17(9-12-27)5-3-7-20(28)23-25-10-13-29-23/h2,4,6,10,13-14,17H,3,5,7-9,11-12,15H2,1H3
InChIKeyVBYJROVFHATDKG-UHFFFAOYSA-N
MW411.93 g/mol
LogP5.45
Rot. Bonds7

About 4-[1-[(2-chloro-8-methylquinolin-3-yl)methyl]piperidin-4-yl]-1-(1,3-oxazol-2-yl)butan-1-one

4-[1-[(2-chloro-8-methylquinolin-3-yl)methyl]piperidin-4-yl]-1-(1,3-oxazol-2-yl)butan-1-one (PubChem CID 16746756) has the molecular formula C23H26ClN3O2 and a molecular weight of 411.93 g/mol. Its IUPAC name is 4-[1-[(2-chloro-8-methylquinolin-3-yl)methyl]piperidin-4-yl]-1-(1,3-oxazol-2-yl)butan-1-one.

Molecular Properties

Compound Name4-[1-[(2-chloro-8-methylquinolin-3-yl)methyl]piperidin-4-yl]-1-(1,3-oxazol-2-yl)butan-1-one
PubChem CID16746756
Molecular FormulaC23H26ClN3O2
Molecular Weight411.93 g/mol
Exact Mass411.17
IUPAC Name4-[1-[(2-chloro-8-methylquinolin-3-yl)methyl]piperidin-4-yl]-1-(1,3-oxazol-2-yl)butan-1-one
SMILESCc1cccc2cc(CN3CCC(CCCC(=O)c4ncco4)CC3)c(Cl)nc12
InChIInChI=1S/C23H26ClN3O2/c1-16-4-2-6-18-14-19(22(24)26-21(16)18)15-27-11-8-17(9-12-27)5-3-7-20(28)23-25-10-13-29-23/h2,4,6,10,13-14,17H,3,5,7-9,11-12,15H2,1H3
InChIKeyVBYJROVFHATDKG-UHFFFAOYSA-N
XLogP5.45
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.93
LogP ≤ 55.45
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-chloro-8-methylquinolin-3-yl)methyl]piperidin-4-yl]-1-(1,3-oxazol-2-yl)butan-1-one?
The IUPAC name of 4-[1-[(2-chloro-8-methylquinolin-3-yl)methyl]piperidin-4-yl]-1-(1,3-oxazol-2-yl)butan-1-one (CID 16746756) is 4-[1-[(2-chloro-8-methylquinolin-3-yl)methyl]piperidin-4-yl]-1-(1,3-oxazol-2-yl)butan-1-one.
What is the SMILES notation for 4-[1-[(2-chloro-8-methylquinolin-3-yl)methyl]piperidin-4-yl]-1-(1,3-oxazol-2-yl)butan-1-one?
The canonical SMILES for 4-[1-[(2-chloro-8-methylquinolin-3-yl)methyl]piperidin-4-yl]-1-(1,3-oxazol-2-yl)butan-1-one is Cc1cccc2cc(CN3CCC(CCCC(=O)c4ncco4)CC3)c(Cl)nc12.
What is the InChIKey of 4-[1-[(2-chloro-8-methylquinolin-3-yl)methyl]piperidin-4-yl]-1-(1,3-oxazol-2-yl)butan-1-one?
The InChIKey is VBYJROVFHATDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O2/c1-16-4-2-6-18-14-19(22(24)26-21(16)18)15-27-11-8-17(9-12-27)5-3-7-20(28)23-25-10-13-29-23/h2,4,6,10,13-14,17H,3,5,7-9,11-12,15H2,1H3.
What are the key properties of 4-[1-[(2-chloro-8-methylquinolin-3-yl)methyl]piperidin-4-yl]-1-(1,3-oxazol-2-yl)butan-1-one?
4-[1-[(2-chloro-8-methylquinolin-3-yl)methyl]piperidin-4-yl]-1-(1,3-oxazol-2-yl)butan-1-one has a molecular weight of 411.93 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-chloro-8-methylquinolin-3-yl)methyl]piperidin-4-yl]-1-(1,3-oxazol-2-yl)butan-1-one is sourced from PubChem (CID 16746756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).