4-[1-[(2-chloro-6-methoxyquinolin-3-yl)methyl]piperidin-4-yl]-1-(1,3-oxazol-2-yl)butan-1-one

C23H26ClN3O3 — CID 16746757

IUPAC4-[1-[(2-chloro-6-methoxyquinolin-3-yl)methyl]piperidin-4-yl]-1-(1,3-oxazol-2-yl)butan-1-one
SMILESCOc1ccc2nc(Cl)c(CN3CCC(CCCC(=O)c4ncco4)CC3)cc2c1
InChIInChI=1S/C23H26ClN3O3/c1-29-19-5-6-20-17(14-19)13-18(22(24)26-20)15-27-10-7-16(8-11-27)3-2-4-21(28)23-25-9-12-30-23/h5-6,9,12-14,16H,2-4,7-8,10-11,15H2,1H3
InChIKeyVFIPXVDFIUQBFC-UHFFFAOYSA-N
MW427.93 g/mol
LogP5.15
Rot. Bonds8

About 4-[1-[(2-chloro-6-methoxyquinolin-3-yl)methyl]piperidin-4-yl]-1-(1,3-oxazol-2-yl)butan-1-one

4-[1-[(2-chloro-6-methoxyquinolin-3-yl)methyl]piperidin-4-yl]-1-(1,3-oxazol-2-yl)butan-1-one (PubChem CID 16746757) has the molecular formula C23H26ClN3O3 and a molecular weight of 427.93 g/mol. Its IUPAC name is 4-[1-[(2-chloro-6-methoxyquinolin-3-yl)methyl]piperidin-4-yl]-1-(1,3-oxazol-2-yl)butan-1-one.

Molecular Properties

Compound Name4-[1-[(2-chloro-6-methoxyquinolin-3-yl)methyl]piperidin-4-yl]-1-(1,3-oxazol-2-yl)butan-1-one
PubChem CID16746757
Molecular FormulaC23H26ClN3O3
Molecular Weight427.93 g/mol
Exact Mass427.17
IUPAC Name4-[1-[(2-chloro-6-methoxyquinolin-3-yl)methyl]piperidin-4-yl]-1-(1,3-oxazol-2-yl)butan-1-one
SMILESCOc1ccc2nc(Cl)c(CN3CCC(CCCC(=O)c4ncco4)CC3)cc2c1
InChIInChI=1S/C23H26ClN3O3/c1-29-19-5-6-20-17(14-19)13-18(22(24)26-20)15-27-10-7-16(8-11-27)3-2-4-21(28)23-25-9-12-30-23/h5-6,9,12-14,16H,2-4,7-8,10-11,15H2,1H3
InChIKeyVFIPXVDFIUQBFC-UHFFFAOYSA-N
XLogP5.15
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.93
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-6-methoxyquinolin-3-yl)methyl]piperidin-4-yl]-1-(1,3-oxazol-2-yl)butan-1-one?
The IUPAC name of 4-[1-[(2-chloro-6-methoxyquinolin-3-yl)methyl]piperidin-4-yl]-1-(1,3-oxazol-2-yl)butan-1-one (CID 16746757) is 4-[1-[(2-chloro-6-methoxyquinolin-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-6-methoxyquinolin-3-yl)methyl]piperidin-4-yl]-1-(1,3-oxazol-2-yl)butan-1-one?
The canonical SMILES for 4-[1-[(2-chloro-6-methoxyquinolin-3-yl)methyl]piperidin-4-yl]-1-(1,3-oxazol-2-yl)butan-1-one is COc1ccc2nc(Cl)c(CN3CCC(CCCC(=O)c4ncco4)CC3)cc2c1.
What is the InChIKey of 4-[1-[(2-chloro-6-methoxyquinolin-3-yl)methyl]piperidin-4-yl]-1-(1,3-oxazol-2-yl)butan-1-one?
The InChIKey is VFIPXVDFIUQBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O3/c1-29-19-5-6-20-17(14-19)13-18(22(24)26-20)15-27-10-7-16(8-11-27)3-2-4-21(28)23-25-9-12-30-23/h5-6,9,12-14,16H,2-4,7-8,10-11,15H2,1H3.
What are the key properties of 4-[1-[(2-chloro-6-methoxyquinolin-3-yl)methyl]piperidin-4-yl]-1-(1,3-oxazol-2-yl)butan-1-one?
4-[1-[(2-chloro-6-methoxyquinolin-3-yl)methyl]piperidin-4-yl]-1-(1,3-oxazol-2-yl)butan-1-one has a molecular weight of 427.93 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-chloro-6-methoxyquinolin-3-yl)methyl]piperidin-4-yl]-1-(1,3-oxazol-2-yl)butan-1-one is sourced from PubChem (CID 16746757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).