(E)-but-2-enedioic acid;2-piperazin-1-ylquinoline

C17H19N3O4 — CID 6507948

IUPAC(E)-but-2-enedioic acid;2-piperazin-1-ylquinoline
SMILESO=C(O)/C=C/C(=O)O.c1ccc2nc(N3CCNCC3)ccc2c1
InChIInChI=1S/C13H15N3.C4H4O4/c1-2-4-12-11(3-1)5-6-13(15-12)16-9-7-14-8-10-16;5-3(6)1-2-4(7)8/h1-6,14H,7-10H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyQYJJDHZHSCTBII-WLHGVMLRSA-N
MW329.36 g/mol
LogP1.36
Rot. Bonds3

About (E)-but-2-enedioic acid;2-piperazin-1-ylquinoline

(E)-but-2-enedioic acid;2-piperazin-1-ylquinoline (PubChem CID 6507948) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-piperazin-1-ylquinoline.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-piperazin-1-ylquinoline
PubChem CID6507948
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name(E)-but-2-enedioic acid;2-piperazin-1-ylquinoline
SMILESO=C(O)/C=C/C(=O)O.c1ccc2nc(N3CCNCC3)ccc2c1
InChIInChI=1S/C13H15N3.C4H4O4/c1-2-4-12-11(3-1)5-6-13(15-12)16-9-7-14-8-10-16;5-3(6)1-2-4(7)8/h1-6,14H,7-10H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyQYJJDHZHSCTBII-WLHGVMLRSA-N
XLogP1.36
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-piperazin-1-ylquinoline?
The IUPAC name of (E)-but-2-enedioic acid;2-piperazin-1-ylquinoline (CID 6507948) is (E)-but-2-enedioic acid;2-piperazin-1-ylquinoline.
What is the SMILES notation for (E)-but-2-enedioic acid;2-piperazin-1-ylquinoline?
The canonical SMILES for (E)-but-2-enedioic acid;2-piperazin-1-ylquinoline is O=C(O)/C=C/C(=O)O.c1ccc2nc(N3CCNCC3)ccc2c1.
What is the InChIKey of (E)-but-2-enedioic acid;2-piperazin-1-ylquinoline?
The InChIKey is QYJJDHZHSCTBII-WLHGVMLRSA-N. The full InChI is InChI=1S/C13H15N3.C4H4O4/c1-2-4-12-11(3-1)5-6-13(15-12)16-9-7-14-8-10-16;5-3(6)1-2-4(7)8/h1-6,14H,7-10H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-piperazin-1-ylquinoline?
(E)-but-2-enedioic acid;2-piperazin-1-ylquinoline has a molecular weight of 329.36 g/mol, XLogP of 1.36, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-piperazin-1-ylquinoline is sourced from PubChem (CID 6507948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).