methyl 5-[1-(4-benzoyl-2-methylpiperazin-1-yl)-1-oxopropan-2-yl]oxyquinoline-2-carboxylate

C26H27N3O5 — CID 72615225

IUPACmethyl 5-[1-(4-benzoyl-2-methylpiperazin-1-yl)-1-oxopropan-2-yl]oxyquinoline-2-carboxylate
SMILESCOC(=O)c1ccc2c(OC(C)C(=O)N3CCN(C(=O)c4ccccc4)CC3C)cccc2n1
InChIInChI=1S/C26H27N3O5/c1-17-16-28(25(31)19-8-5-4-6-9-19)14-15-29(17)24(30)18(2)34-23-11-7-10-21-20(23)12-13-22(27-21)26(32)33-3/h4-13,17-18H,14-16H2,1-3H3
InChIKeySOYAQIBCNVSKIX-UHFFFAOYSA-N
MW461.52 g/mol
LogP3.16
Rot. Bonds5

About methyl 5-[1-(4-benzoyl-2-methylpiperazin-1-yl)-1-oxopropan-2-yl]oxyquinoline-2-carboxylate

methyl 5-[1-(4-benzoyl-2-methylpiperazin-1-yl)-1-oxopropan-2-yl]oxyquinoline-2-carboxylate (PubChem CID 72615225) has the molecular formula C26H27N3O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is methyl 5-[1-(4-benzoyl-2-methylpiperazin-1-yl)-1-oxopropan-2-yl]oxyquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-(4-benzoyl-2-methylpiperazin-1-yl)-1-oxopropan-2-yl]oxyquinoline-2-carboxylate
PubChem CID72615225
Molecular FormulaC26H27N3O5
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC Namemethyl 5-[1-(4-benzoyl-2-methylpiperazin-1-yl)-1-oxopropan-2-yl]oxyquinoline-2-carboxylate
SMILESCOC(=O)c1ccc2c(OC(C)C(=O)N3CCN(C(=O)c4ccccc4)CC3C)cccc2n1
InChIInChI=1S/C26H27N3O5/c1-17-16-28(25(31)19-8-5-4-6-9-19)14-15-29(17)24(30)18(2)34-23-11-7-10-21-20(23)12-13-22(27-21)26(32)33-3/h4-13,17-18H,14-16H2,1-3H3
InChIKeySOYAQIBCNVSKIX-UHFFFAOYSA-N
XLogP3.16
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 5-[1-(4-benzoyl-2-methylpiperazin-1-yl)-1-oxopropan-2-yl]oxyquinoline-2-carboxylate with MolForge

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Related Compounds

1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(2-chloroquinolin-5-yl)oxypropan-1-one
CID 72615169
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(5-methoxyquinolin-2-yl)ethane-1,2-dione
CID 5280294
(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
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
methyl 3-methoxy-4-[1-[2-methyl-4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzoate
CID 143152172
4-benzoyl-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 127044821
1-(4-benzoyl-2-methylpiperazin-1-yl)propane-1,2-dione
CID 23568523
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-bromoquinolin-2-yl)ethane-1,2-dione
CID 5280291
2-[2-methyl-1-(2-quinolin-5-yloxypropanoyl)piperidin-4-ylidene]-2-phenylacetonitrile
CID 70880164

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(4-benzoyl-2-methylpiperazin-1-yl)-1-oxopropan-2-yl]oxyquinoline-2-carboxylate?
The IUPAC name of methyl 5-[1-(4-benzoyl-2-methylpiperazin-1-yl)-1-oxopropan-2-yl]oxyquinoline-2-carboxylate (CID 72615225) is methyl 5-[1-(4-benzoyl-2-methylpiperazin-1-yl)-1-oxopropan-2-yl]oxyquinoline-2-carboxylate.
What is the SMILES notation for methyl 5-[1-(4-benzoyl-2-methylpiperazin-1-yl)-1-oxopropan-2-yl]oxyquinoline-2-carboxylate?
The canonical SMILES for methyl 5-[1-(4-benzoyl-2-methylpiperazin-1-yl)-1-oxopropan-2-yl]oxyquinoline-2-carboxylate is COC(=O)c1ccc2c(OC(C)C(=O)N3CCN(C(=O)c4ccccc4)CC3C)cccc2n1.
What is the InChIKey of methyl 5-[1-(4-benzoyl-2-methylpiperazin-1-yl)-1-oxopropan-2-yl]oxyquinoline-2-carboxylate?
The InChIKey is SOYAQIBCNVSKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5/c1-17-16-28(25(31)19-8-5-4-6-9-19)14-15-29(17)24(30)18(2)34-23-11-7-10-21-20(23)12-13-22(27-21)26(32)33-3/h4-13,17-18H,14-16H2,1-3H3.
What are the key properties of methyl 5-[1-(4-benzoyl-2-methylpiperazin-1-yl)-1-oxopropan-2-yl]oxyquinoline-2-carboxylate?
methyl 5-[1-(4-benzoyl-2-methylpiperazin-1-yl)-1-oxopropan-2-yl]oxyquinoline-2-carboxylate has a molecular weight of 461.52 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(4-benzoyl-2-methylpiperazin-1-yl)-1-oxopropan-2-yl]oxyquinoline-2-carboxylate is sourced from PubChem (CID 72615225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).