(3E)-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methylidene]pyrrolidin-2-one

C15H20N4O — CID 69338021

IUPAC(3E)-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methylidene]pyrrolidin-2-one
SMILESCN1CCN(c2ncccc2/C=C2\CCNC2=O)CC1
InChIInChI=1S/C15H20N4O/c1-18-7-9-19(10-8-18)14-12(3-2-5-16-14)11-13-4-6-17-15(13)20/h2-3,5,11H,4,6-10H2,1H3,(H,17,20)/b13-11+
InChIKeyCIRNBOGCCRSMFF-ACCUITESSA-N
MW272.35 g/mol
LogP0.74
Rot. Bonds2

About (3E)-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methylidene]pyrrolidin-2-one

(3E)-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methylidene]pyrrolidin-2-one (PubChem CID 69338021) has the molecular formula C15H20N4O and a molecular weight of 272.35 g/mol. Its IUPAC name is (3E)-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methylidene]pyrrolidin-2-one.

Molecular Properties

Compound Name(3E)-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methylidene]pyrrolidin-2-one
PubChem CID69338021
Molecular FormulaC15H20N4O
Molecular Weight272.35 g/mol
Exact Mass272.16
IUPAC Name(3E)-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methylidene]pyrrolidin-2-one
SMILESCN1CCN(c2ncccc2/C=C2\CCNC2=O)CC1
InChIInChI=1S/C15H20N4O/c1-18-7-9-19(10-8-18)14-12(3-2-5-16-14)11-13-4-6-17-15(13)20/h2-3,5,11H,4,6-10H2,1H3,(H,17,20)/b13-11+
InChIKeyCIRNBOGCCRSMFF-ACCUITESSA-N
XLogP0.74
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (3E)-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methylidene]pyrrolidin-2-one?
The IUPAC name of (3E)-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methylidene]pyrrolidin-2-one (CID 69338021) is (3E)-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methylidene]pyrrolidin-2-one.
What is the SMILES notation for (3E)-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methylidene]pyrrolidin-2-one?
The canonical SMILES for (3E)-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methylidene]pyrrolidin-2-one is CN1CCN(c2ncccc2/C=C2\CCNC2=O)CC1.
What is the InChIKey of (3E)-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methylidene]pyrrolidin-2-one?
The InChIKey is CIRNBOGCCRSMFF-ACCUITESSA-N. The full InChI is InChI=1S/C15H20N4O/c1-18-7-9-19(10-8-18)14-12(3-2-5-16-14)11-13-4-6-17-15(13)20/h2-3,5,11H,4,6-10H2,1H3,(H,17,20)/b13-11+.
What are the key properties of (3E)-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methylidene]pyrrolidin-2-one?
(3E)-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methylidene]pyrrolidin-2-one has a molecular weight of 272.35 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methylidene]pyrrolidin-2-one is sourced from PubChem (CID 69338021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).