methyl 4-oxo-4-(4-phthalazin-1-ylpiperazin-1-yl)butanoate

C17H20N4O3 — CID 110715617

IUPACmethyl 4-oxo-4-(4-phthalazin-1-ylpiperazin-1-yl)butanoate
SMILESCOC(=O)CCC(=O)N1CCN(c2nncc3ccccc23)CC1
InChIInChI=1S/C17H20N4O3/c1-24-16(23)7-6-15(22)20-8-10-21(11-9-20)17-14-5-3-2-4-13(14)12-18-19-17/h2-5,12H,6-11H2,1H3
InChIKeyARKUILNDTYSFSD-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.23
Rot. Bonds4

About methyl 4-oxo-4-(4-phthalazin-1-ylpiperazin-1-yl)butanoate

methyl 4-oxo-4-(4-phthalazin-1-ylpiperazin-1-yl)butanoate (PubChem CID 110715617) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is methyl 4-oxo-4-(4-phthalazin-1-ylpiperazin-1-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-oxo-4-(4-phthalazin-1-ylpiperazin-1-yl)butanoate
PubChem CID110715617
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Namemethyl 4-oxo-4-(4-phthalazin-1-ylpiperazin-1-yl)butanoate
SMILESCOC(=O)CCC(=O)N1CCN(c2nncc3ccccc23)CC1
InChIInChI=1S/C17H20N4O3/c1-24-16(23)7-6-15(22)20-8-10-21(11-9-20)17-14-5-3-2-4-13(14)12-18-19-17/h2-5,12H,6-11H2,1H3
InChIKeyARKUILNDTYSFSD-UHFFFAOYSA-N
XLogP1.23
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,2-dimethylpropyl)-4-phthalazin-1-ylpiperazine-1-carboxamide
CID 110747636
N-tert-butyl-4-phthalazin-1-ylpiperazine-1-carboxamide
CID 110747634
methyl 4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate
CID 110756099
(2-methyl-3-pyridinyl)-(4-phthalazin-1-ylpiperazin-1-yl)methanone
CID 71986226
(1-methylpyrazol-4-yl)-(4-phthalazin-1-ylpiperazin-1-yl)methanone
CID 71986216
methyl 4-oxo-4-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]butanoate
CID 46093444
methyl 4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-4-oxobutanoate
CID 108731300
(5-chloro-2-fluorophenyl)-(4-phthalazin-1-ylpiperazin-1-yl)methanone
CID 78899109
3-(1-phthalazin-1-ylpiperidin-4-yl)propanoic acid
CID 62216981
N,N-dimethyl-4-phthalazin-1-ylpiperazine-1-sulfonamide
CID 110715643
1-(4-chloropiperidin-1-yl)phthalazine
CID 63388772
(5-cyclopropyl-1,2-oxazol-3-yl)-(4-phthalazin-1-ylpiperazin-1-yl)methanone
CID 71998367

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-4-(4-phthalazin-1-ylpiperazin-1-yl)butanoate?
The IUPAC name of methyl 4-oxo-4-(4-phthalazin-1-ylpiperazin-1-yl)butanoate (CID 110715617) is methyl 4-oxo-4-(4-phthalazin-1-ylpiperazin-1-yl)butanoate.
What is the SMILES notation for methyl 4-oxo-4-(4-phthalazin-1-ylpiperazin-1-yl)butanoate?
The canonical SMILES for methyl 4-oxo-4-(4-phthalazin-1-ylpiperazin-1-yl)butanoate is COC(=O)CCC(=O)N1CCN(c2nncc3ccccc23)CC1.
What is the InChIKey of methyl 4-oxo-4-(4-phthalazin-1-ylpiperazin-1-yl)butanoate?
The InChIKey is ARKUILNDTYSFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-24-16(23)7-6-15(22)20-8-10-21(11-9-20)17-14-5-3-2-4-13(14)12-18-19-17/h2-5,12H,6-11H2,1H3.
What are the key properties of methyl 4-oxo-4-(4-phthalazin-1-ylpiperazin-1-yl)butanoate?
methyl 4-oxo-4-(4-phthalazin-1-ylpiperazin-1-yl)butanoate has a molecular weight of 328.37 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-4-(4-phthalazin-1-ylpiperazin-1-yl)butanoate is sourced from PubChem (CID 110715617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).