3-[[5-methoxy-2-(4-methylpiperazin-1-yl)phenyl]methylidene]pyrrolidin-2-one

C17H23N3O2 — CID 69092048

IUPAC3-[[5-methoxy-2-(4-methylpiperazin-1-yl)phenyl]methylidene]pyrrolidin-2-one
SMILESCOc1ccc(N2CCN(C)CC2)c(C=C2CCNC2=O)c1
InChIInChI=1S/C17H23N3O2/c1-19-7-9-20(10-8-19)16-4-3-15(22-2)12-14(16)11-13-5-6-18-17(13)21/h3-4,11-12H,5-10H2,1-2H3,(H,18,21)
InChIKeyZSPTYTVQCXLTMK-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.35
Rot. Bonds3

About 3-[[5-methoxy-2-(4-methylpiperazin-1-yl)phenyl]methylidene]pyrrolidin-2-one

3-[[5-methoxy-2-(4-methylpiperazin-1-yl)phenyl]methylidene]pyrrolidin-2-one (PubChem CID 69092048) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-[[5-methoxy-2-(4-methylpiperazin-1-yl)phenyl]methylidene]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[[5-methoxy-2-(4-methylpiperazin-1-yl)phenyl]methylidene]pyrrolidin-2-one
PubChem CID69092048
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name3-[[5-methoxy-2-(4-methylpiperazin-1-yl)phenyl]methylidene]pyrrolidin-2-one
SMILESCOc1ccc(N2CCN(C)CC2)c(C=C2CCNC2=O)c1
InChIInChI=1S/C17H23N3O2/c1-19-7-9-20(10-8-19)16-4-3-15(22-2)12-14(16)11-13-5-6-18-17(13)21/h3-4,11-12H,5-10H2,1-2H3,(H,18,21)
InChIKeyZSPTYTVQCXLTMK-UHFFFAOYSA-N
XLogP1.35
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-methoxy-2-(4-methylpiperazin-1-yl)phenyl]methylidene]pyrrolidin-2-one?
The IUPAC name of 3-[[5-methoxy-2-(4-methylpiperazin-1-yl)phenyl]methylidene]pyrrolidin-2-one (CID 69092048) is 3-[[5-methoxy-2-(4-methylpiperazin-1-yl)phenyl]methylidene]pyrrolidin-2-one.
What is the SMILES notation for 3-[[5-methoxy-2-(4-methylpiperazin-1-yl)phenyl]methylidene]pyrrolidin-2-one?
The canonical SMILES for 3-[[5-methoxy-2-(4-methylpiperazin-1-yl)phenyl]methylidene]pyrrolidin-2-one is COc1ccc(N2CCN(C)CC2)c(C=C2CCNC2=O)c1.
What is the InChIKey of 3-[[5-methoxy-2-(4-methylpiperazin-1-yl)phenyl]methylidene]pyrrolidin-2-one?
The InChIKey is ZSPTYTVQCXLTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-19-7-9-20(10-8-19)16-4-3-15(22-2)12-14(16)11-13-5-6-18-17(13)21/h3-4,11-12H,5-10H2,1-2H3,(H,18,21).
What are the key properties of 3-[[5-methoxy-2-(4-methylpiperazin-1-yl)phenyl]methylidene]pyrrolidin-2-one?
3-[[5-methoxy-2-(4-methylpiperazin-1-yl)phenyl]methylidene]pyrrolidin-2-one has a molecular weight of 301.39 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-methoxy-2-(4-methylpiperazin-1-yl)phenyl]methylidene]pyrrolidin-2-one is sourced from PubChem (CID 69092048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).