3-amino-4-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-4-oxobutanoic acid

C22H22ClN5O3 — CID 134470834

IUPAC3-amino-4-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)N1CCN(c2nnc(-c3ccc(Cl)cc3)c3ccccc23)CC1
InChIInChI=1S/C22H22ClN5O3/c23-15-7-5-14(6-8-15)20-16-3-1-2-4-17(16)21(26-25-20)27-9-11-28(12-10-27)22(31)18(24)13-19(29)30/h1-8,18H,9-13,24H2,(H,29,30)
InChIKeySMEFMXHBAJXICI-UHFFFAOYSA-N
MW439.90 g/mol
LogP2.40
Rot. Bonds5

About 3-amino-4-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-4-oxobutanoic acid

3-amino-4-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-4-oxobutanoic acid (PubChem CID 134470834) has the molecular formula C22H22ClN5O3 and a molecular weight of 439.90 g/mol. Its IUPAC name is 3-amino-4-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-4-oxobutanoic acid
PubChem CID134470834
Molecular FormulaC22H22ClN5O3
Molecular Weight439.90 g/mol
Exact Mass439.14
IUPAC Name3-amino-4-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)N1CCN(c2nnc(-c3ccc(Cl)cc3)c3ccccc23)CC1
InChIInChI=1S/C22H22ClN5O3/c23-15-7-5-14(6-8-15)20-16-3-1-2-4-17(16)21(26-25-20)27-9-11-28(12-10-27)22(31)18(24)13-19(29)30/h1-8,18H,9-13,24H2,(H,29,30)
InChIKeySMEFMXHBAJXICI-UHFFFAOYSA-N
XLogP2.40
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-4-oxobutanoic acid (CID 134470834) is 3-amino-4-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-4-oxobutanoic acid is NC(CC(=O)O)C(=O)N1CCN(c2nnc(-c3ccc(Cl)cc3)c3ccccc23)CC1.
What is the InChIKey of 3-amino-4-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-4-oxobutanoic acid?
The InChIKey is SMEFMXHBAJXICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O3/c23-15-7-5-14(6-8-15)20-16-3-1-2-4-17(16)21(26-25-20)27-9-11-28(12-10-27)22(31)18(24)13-19(29)30/h1-8,18H,9-13,24H2,(H,29,30).
What are the key properties of 3-amino-4-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-4-oxobutanoic acid?
3-amino-4-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-4-oxobutanoic acid has a molecular weight of 439.90 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 134470834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).