3-[4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]phthalazin-1-yl]benzoic acid;hydrochloride

C23H26ClN5O3 — CID 139368881

IUPAC3-[4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]phthalazin-1-yl]benzoic acid;hydrochloride
SMILESCC(C)(N)C(=O)N1CCN(c2nnc(-c3cccc(C(=O)O)c3)c3ccccc23)CC1.Cl
InChIInChI=1S/C23H25N5O3.ClH/c1-23(2,24)22(31)28-12-10-27(11-13-28)20-18-9-4-3-8-17(18)19(25-26-20)15-6-5-7-16(14-15)21(29)30;/h3-9,14H,10-13,24H2,1-2H3,(H,29,30);1H
InChIKeyJJTXGEUYYQXFFL-UHFFFAOYSA-N
MW455.95 g/mol
LogP2.80
Rot. Bonds4

About 3-[4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]phthalazin-1-yl]benzoic acid;hydrochloride

3-[4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]phthalazin-1-yl]benzoic acid;hydrochloride (PubChem CID 139368881) has the molecular formula C23H26ClN5O3 and a molecular weight of 455.95 g/mol. Its IUPAC name is 3-[4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]phthalazin-1-yl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]phthalazin-1-yl]benzoic acid;hydrochloride
PubChem CID139368881
Molecular FormulaC23H26ClN5O3
Molecular Weight455.95 g/mol
Exact Mass455.17
IUPAC Name3-[4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]phthalazin-1-yl]benzoic acid;hydrochloride
SMILESCC(C)(N)C(=O)N1CCN(c2nnc(-c3cccc(C(=O)O)c3)c3ccccc23)CC1.Cl
InChIInChI=1S/C23H25N5O3.ClH/c1-23(2,24)22(31)28-12-10-27(11-13-28)20-18-9-4-3-8-17(18)19(25-26-20)15-6-5-7-16(14-15)21(29)30;/h3-9,14H,10-13,24H2,1-2H3,(H,29,30);1H
InChIKeyJJTXGEUYYQXFFL-UHFFFAOYSA-N
XLogP2.80
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.95
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]phthalazin-1-yl]benzoic acid;hydrochloride?
The IUPAC name of 3-[4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]phthalazin-1-yl]benzoic acid;hydrochloride (CID 139368881) is 3-[4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]phthalazin-1-yl]benzoic acid;hydrochloride.
What is the SMILES notation for 3-[4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]phthalazin-1-yl]benzoic acid;hydrochloride?
The canonical SMILES for 3-[4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]phthalazin-1-yl]benzoic acid;hydrochloride is CC(C)(N)C(=O)N1CCN(c2nnc(-c3cccc(C(=O)O)c3)c3ccccc23)CC1.Cl.
What is the InChIKey of 3-[4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]phthalazin-1-yl]benzoic acid;hydrochloride?
The InChIKey is JJTXGEUYYQXFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3.ClH/c1-23(2,24)22(31)28-12-10-27(11-13-28)20-18-9-4-3-8-17(18)19(25-26-20)15-6-5-7-16(14-15)21(29)30;/h3-9,14H,10-13,24H2,1-2H3,(H,29,30);1H.
What are the key properties of 3-[4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]phthalazin-1-yl]benzoic acid;hydrochloride?
3-[4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]phthalazin-1-yl]benzoic acid;hydrochloride has a molecular weight of 455.95 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]phthalazin-1-yl]benzoic acid;hydrochloride is sourced from PubChem (CID 139368881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).