(E)-4-[4-(2-methylquinolin-4-yl)piperazin-1-yl]-4-oxobut-2-enoic acid

C18H19N3O3 — CID 6090843

IUPAC(E)-4-[4-(2-methylquinolin-4-yl)piperazin-1-yl]-4-oxobut-2-enoic acid
SMILESCc1cc(N2CCN(C(=O)/C=C/C(=O)O)CC2)c2ccccc2n1
InChIInChI=1S/C18H19N3O3/c1-13-12-16(14-4-2-3-5-15(14)19-13)20-8-10-21(11-9-20)17(22)6-7-18(23)24/h2-7,12H,8-11H2,1H3,(H,23,24)/b7-6+
InChIKeyGZAQONOPJLTZTC-VOTSOKGWSA-N
MW325.37 g/mol
LogP1.83
Rot. Bonds3

About (E)-4-[4-(2-methylquinolin-4-yl)piperazin-1-yl]-4-oxobut-2-enoic acid

(E)-4-[4-(2-methylquinolin-4-yl)piperazin-1-yl]-4-oxobut-2-enoic acid (PubChem CID 6090843) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is (E)-4-[4-(2-methylquinolin-4-yl)piperazin-1-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-(2-methylquinolin-4-yl)piperazin-1-yl]-4-oxobut-2-enoic acid
PubChem CID6090843
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name(E)-4-[4-(2-methylquinolin-4-yl)piperazin-1-yl]-4-oxobut-2-enoic acid
SMILESCc1cc(N2CCN(C(=O)/C=C/C(=O)O)CC2)c2ccccc2n1
InChIInChI=1S/C18H19N3O3/c1-13-12-16(14-4-2-3-5-15(14)19-13)20-8-10-21(11-9-20)17(22)6-7-18(23)24/h2-7,12H,8-11H2,1H3,(H,23,24)/b7-6+
InChIKeyGZAQONOPJLTZTC-VOTSOKGWSA-N
XLogP1.83
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-[4-(2-methylquinolin-4-yl)piperazin-1-yl]-4-oxobut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(2-methylquinolin-4-yl)piperazin-1-yl]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-(2-methylquinolin-4-yl)piperazin-1-yl]-4-oxobut-2-enoic acid (CID 6090843) is (E)-4-[4-(2-methylquinolin-4-yl)piperazin-1-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-(2-methylquinolin-4-yl)piperazin-1-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-(2-methylquinolin-4-yl)piperazin-1-yl]-4-oxobut-2-enoic acid is Cc1cc(N2CCN(C(=O)/C=C/C(=O)O)CC2)c2ccccc2n1.
What is the InChIKey of (E)-4-[4-(2-methylquinolin-4-yl)piperazin-1-yl]-4-oxobut-2-enoic acid?
The InChIKey is GZAQONOPJLTZTC-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-13-12-16(14-4-2-3-5-15(14)19-13)20-8-10-21(11-9-20)17(22)6-7-18(23)24/h2-7,12H,8-11H2,1H3,(H,23,24)/b7-6+.
What are the key properties of (E)-4-[4-(2-methylquinolin-4-yl)piperazin-1-yl]-4-oxobut-2-enoic acid?
(E)-4-[4-(2-methylquinolin-4-yl)piperazin-1-yl]-4-oxobut-2-enoic acid has a molecular weight of 325.37 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(2-methylquinolin-4-yl)piperazin-1-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 6090843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).