1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(2-chloroquinolin-5-yl)oxypropan-1-one

C24H24ClN3O3 — CID 72615169

IUPAC1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(2-chloroquinolin-5-yl)oxypropan-1-one
SMILESCC(Oc1cccc2nc(Cl)ccc12)C(=O)N1CCN(C(=O)c2ccccc2)CC1C
InChIInChI=1S/C24H24ClN3O3/c1-16-15-27(24(30)18-7-4-3-5-8-18)13-14-28(16)23(29)17(2)31-21-10-6-9-20-19(21)11-12-22(25)26-20/h3-12,16-17H,13-15H2,1-2H3
InChIKeyVNFMVVHPRUDUDH-UHFFFAOYSA-N
MW437.93 g/mol
LogP4.03
Rot. Bonds4

About 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(2-chloroquinolin-5-yl)oxypropan-1-one

1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(2-chloroquinolin-5-yl)oxypropan-1-one (PubChem CID 72615169) has the molecular formula C24H24ClN3O3 and a molecular weight of 437.93 g/mol. Its IUPAC name is 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(2-chloroquinolin-5-yl)oxypropan-1-one.

Molecular Properties

Compound Name1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(2-chloroquinolin-5-yl)oxypropan-1-one
PubChem CID72615169
Molecular FormulaC24H24ClN3O3
Molecular Weight437.93 g/mol
Exact Mass437.15
IUPAC Name1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(2-chloroquinolin-5-yl)oxypropan-1-one
SMILESCC(Oc1cccc2nc(Cl)ccc12)C(=O)N1CCN(C(=O)c2ccccc2)CC1C
InChIInChI=1S/C24H24ClN3O3/c1-16-15-27(24(30)18-7-4-3-5-8-18)13-14-28(16)23(29)17(2)31-21-10-6-9-20-19(21)11-12-22(25)26-20/h3-12,16-17H,13-15H2,1-2H3
InChIKeyVNFMVVHPRUDUDH-UHFFFAOYSA-N
XLogP4.03
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.93
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[1-(4-benzoyl-2-methylpiperazin-1-yl)-1-oxopropan-2-yl]oxyquinoline-2-carboxylate
CID 72615225
(2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(2-oxidoisoquinolin-2-ium-5-yl)oxypropan-1-one
CID 143003521
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[(2-methyl-1H-benzimidazol-4-yl)oxy]propan-1-one
CID 75116788
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[2-methyl-3-(1-methylpyrazol-3-yl)phenoxy]propan-1-one
CID 72615205
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(5-methoxyquinolin-2-yl)ethane-1,2-dione
CID 5280294
5-[(2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-8-fluoro-N-methylisoquinoline-1-carboxamide
CID 45487395
N-[4-[1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-3-methoxyphenyl]methanesulfonamide
CID 59988104
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-chloro-3-pyridinyl)ethane-1,2-dione
CID 24993834
1-(4-benzoyl-2-methylpiperazin-1-yl)propane-1,2-dione
CID 23568523
2-[2-methyl-1-(2-quinolin-5-yloxypropanoyl)piperidin-4-ylidene]-2-phenylacetonitrile
CID 70880164
(3S)-4-benzoyl-3-methylpiperazine-1-carboxylic acid
CID 68755834
1-(1,3-benzothiazol-2-yl)-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione
CID 11618118

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(2-chloroquinolin-5-yl)oxypropan-1-one?
The IUPAC name of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(2-chloroquinolin-5-yl)oxypropan-1-one (CID 72615169) is 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(2-chloroquinolin-5-yl)oxypropan-1-one.
What is the SMILES notation for 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(2-chloroquinolin-5-yl)oxypropan-1-one?
The canonical SMILES for 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(2-chloroquinolin-5-yl)oxypropan-1-one is CC(Oc1cccc2nc(Cl)ccc12)C(=O)N1CCN(C(=O)c2ccccc2)CC1C.
What is the InChIKey of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(2-chloroquinolin-5-yl)oxypropan-1-one?
The InChIKey is VNFMVVHPRUDUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O3/c1-16-15-27(24(30)18-7-4-3-5-8-18)13-14-28(16)23(29)17(2)31-21-10-6-9-20-19(21)11-12-22(25)26-20/h3-12,16-17H,13-15H2,1-2H3.
What are the key properties of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(2-chloroquinolin-5-yl)oxypropan-1-one?
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(2-chloroquinolin-5-yl)oxypropan-1-one has a molecular weight of 437.93 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(2-chloroquinolin-5-yl)oxypropan-1-one is sourced from PubChem (CID 72615169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).