3-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione

C21H23N4O3+ — CID 9338760

IUPAC3-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione
SMILESO=C(Cn1[nH]c(=O)c2ccccc2c1=O)N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C21H22N4O3/c26-19(15-25-21(28)18-9-5-4-8-17(18)20(27)22-25)24-12-10-23(11-13-24)14-16-6-2-1-3-7-16/h1-9H,10-15H2,(H,22,27)/p+1
InChIKeyOSJWWNAXQMNUID-UHFFFAOYSA-O
MW379.44 g/mol
LogP-0.38
Rot. Bonds4

About 3-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione

3-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione (PubChem CID 9338760) has the molecular formula C21H23N4O3+ and a molecular weight of 379.44 g/mol. Its IUPAC name is 3-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione.

Molecular Properties

Compound Name3-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione
PubChem CID9338760
Molecular FormulaC21H23N4O3+
Molecular Weight379.44 g/mol
Exact Mass379.18
IUPAC Name3-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione
SMILESO=C(Cn1[nH]c(=O)c2ccccc2c1=O)N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C21H22N4O3/c26-19(15-25-21(28)18-9-5-4-8-17(18)20(27)22-25)24-12-10-23(11-13-24)14-16-6-2-1-3-7-16/h1-9H,10-15H2,(H,22,27)/p+1
InChIKeyOSJWWNAXQMNUID-UHFFFAOYSA-O
XLogP-0.38
TPSA79.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione?
The IUPAC name of 3-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione (CID 9338760) is 3-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione.
What is the SMILES notation for 3-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione?
The canonical SMILES for 3-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione is O=C(Cn1[nH]c(=O)c2ccccc2c1=O)N1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of 3-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione?
The InChIKey is OSJWWNAXQMNUID-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H22N4O3/c26-19(15-25-21(28)18-9-5-4-8-17(18)20(27)22-25)24-12-10-23(11-13-24)14-16-6-2-1-3-7-16/h1-9H,10-15H2,(H,22,27)/p+1.
What are the key properties of 3-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione?
3-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione has a molecular weight of 379.44 g/mol, XLogP of -0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione is sourced from PubChem (CID 9338760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).