4-(4-benzylpiperazin-4-ium-1-carbonyl)-2-(4-ethoxyphenyl)phthalazin-1-one

C28H29N4O3+ — CID 5072242

IUPAC4-(4-benzylpiperazin-4-ium-1-carbonyl)-2-(4-ethoxyphenyl)phthalazin-1-one
SMILESCCOc1ccc(-n2nc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)c3ccccc3c2=O)cc1
InChIInChI=1S/C28H28N4O3/c1-2-35-23-14-12-22(13-15-23)32-27(33)25-11-7-6-10-24(25)26(29-32)28(34)31-18-16-30(17-19-31)20-21-8-4-3-5-9-21/h3-15H,2,16-20H2,1H3/p+1
InChIKeyXSKYMZDHDLJOGA-UHFFFAOYSA-O
MW469.57 g/mol
LogP2.33
Rot. Bonds6

About 4-(4-benzylpiperazin-4-ium-1-carbonyl)-2-(4-ethoxyphenyl)phthalazin-1-one

4-(4-benzylpiperazin-4-ium-1-carbonyl)-2-(4-ethoxyphenyl)phthalazin-1-one (PubChem CID 5072242) has the molecular formula C28H29N4O3+ and a molecular weight of 469.57 g/mol. Its IUPAC name is 4-(4-benzylpiperazin-4-ium-1-carbonyl)-2-(4-ethoxyphenyl)phthalazin-1-one.

Molecular Properties

Compound Name4-(4-benzylpiperazin-4-ium-1-carbonyl)-2-(4-ethoxyphenyl)phthalazin-1-one
PubChem CID5072242
Molecular FormulaC28H29N4O3+
Molecular Weight469.57 g/mol
Exact Mass469.22
IUPAC Name4-(4-benzylpiperazin-4-ium-1-carbonyl)-2-(4-ethoxyphenyl)phthalazin-1-one
SMILESCCOc1ccc(-n2nc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)c3ccccc3c2=O)cc1
InChIInChI=1S/C28H28N4O3/c1-2-35-23-14-12-22(13-15-23)32-27(33)25-11-7-6-10-24(25)26(29-32)28(34)31-18-16-30(17-19-31)20-21-8-4-3-5-9-21/h3-15H,2,16-20H2,1H3/p+1
InChIKeyXSKYMZDHDLJOGA-UHFFFAOYSA-O
XLogP2.33
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazin-4-ium-1-carbonyl)-2-(4-ethoxyphenyl)phthalazin-1-one?
The IUPAC name of 4-(4-benzylpiperazin-4-ium-1-carbonyl)-2-(4-ethoxyphenyl)phthalazin-1-one (CID 5072242) is 4-(4-benzylpiperazin-4-ium-1-carbonyl)-2-(4-ethoxyphenyl)phthalazin-1-one.
What is the SMILES notation for 4-(4-benzylpiperazin-4-ium-1-carbonyl)-2-(4-ethoxyphenyl)phthalazin-1-one?
The canonical SMILES for 4-(4-benzylpiperazin-4-ium-1-carbonyl)-2-(4-ethoxyphenyl)phthalazin-1-one is CCOc1ccc(-n2nc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)c3ccccc3c2=O)cc1.
What is the InChIKey of 4-(4-benzylpiperazin-4-ium-1-carbonyl)-2-(4-ethoxyphenyl)phthalazin-1-one?
The InChIKey is XSKYMZDHDLJOGA-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H28N4O3/c1-2-35-23-14-12-22(13-15-23)32-27(33)25-11-7-6-10-24(25)26(29-32)28(34)31-18-16-30(17-19-31)20-21-8-4-3-5-9-21/h3-15H,2,16-20H2,1H3/p+1.
What are the key properties of 4-(4-benzylpiperazin-4-ium-1-carbonyl)-2-(4-ethoxyphenyl)phthalazin-1-one?
4-(4-benzylpiperazin-4-ium-1-carbonyl)-2-(4-ethoxyphenyl)phthalazin-1-one has a molecular weight of 469.57 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazin-4-ium-1-carbonyl)-2-(4-ethoxyphenyl)phthalazin-1-one is sourced from PubChem (CID 5072242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).