4-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]phenyl]-2-methylphthalazin-1-one

C28H28N4O3 — CID 664386

IUPAC4-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]phenyl]-2-methylphthalazin-1-one
SMILESCn1nc(-c2ccc(OCC(=O)N3CCN(Cc4ccccc4)CC3)cc2)c2ccccc2c1=O
InChIInChI=1S/C28H28N4O3/c1-30-28(34)25-10-6-5-9-24(25)27(29-30)22-11-13-23(14-12-22)35-20-26(33)32-17-15-31(16-18-32)19-21-7-3-2-4-8-21/h2-14H,15-20H2,1H3
InChIKeyNRVMPNOWXMQODF-UHFFFAOYSA-N
MW468.56 g/mol
LogP3.32
Rot. Bonds6

About 4-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]phenyl]-2-methylphthalazin-1-one

4-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]phenyl]-2-methylphthalazin-1-one (PubChem CID 664386) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is 4-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]phenyl]-2-methylphthalazin-1-one.

Molecular Properties

Compound Name4-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]phenyl]-2-methylphthalazin-1-one
PubChem CID664386
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC Name4-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]phenyl]-2-methylphthalazin-1-one
SMILESCn1nc(-c2ccc(OCC(=O)N3CCN(Cc4ccccc4)CC3)cc2)c2ccccc2c1=O
InChIInChI=1S/C28H28N4O3/c1-30-28(34)25-10-6-5-9-24(25)27(29-30)22-11-13-23(14-12-22)35-20-26(33)32-17-15-31(16-18-32)19-21-7-3-2-4-8-21/h2-14H,15-20H2,1H3
InChIKeyNRVMPNOWXMQODF-UHFFFAOYSA-N
XLogP3.32
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]phenyl]-2-methylphthalazin-1-one?
The IUPAC name of 4-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]phenyl]-2-methylphthalazin-1-one (CID 664386) is 4-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]phenyl]-2-methylphthalazin-1-one.
What is the SMILES notation for 4-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]phenyl]-2-methylphthalazin-1-one?
The canonical SMILES for 4-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]phenyl]-2-methylphthalazin-1-one is Cn1nc(-c2ccc(OCC(=O)N3CCN(Cc4ccccc4)CC3)cc2)c2ccccc2c1=O.
What is the InChIKey of 4-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]phenyl]-2-methylphthalazin-1-one?
The InChIKey is NRVMPNOWXMQODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3/c1-30-28(34)25-10-6-5-9-24(25)27(29-30)22-11-13-23(14-12-22)35-20-26(33)32-17-15-31(16-18-32)19-21-7-3-2-4-8-21/h2-14H,15-20H2,1H3.
What are the key properties of 4-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]phenyl]-2-methylphthalazin-1-one?
4-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]phenyl]-2-methylphthalazin-1-one has a molecular weight of 468.56 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]phenyl]-2-methylphthalazin-1-one is sourced from PubChem (CID 664386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).