2-methylidene-1-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]hept-3-en-1-one

C17H29N3O — CID 123912443

IUPAC2-methylidene-1-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]hept-3-en-1-one
SMILESC=C(C=CCCC)C(=O)N1CCC(N2CCN(C)CC2)C1
InChIInChI=1S/C17H29N3O/c1-4-5-6-7-15(2)17(21)20-9-8-16(14-20)19-12-10-18(3)11-13-19/h6-7,16H,2,4-5,8-14H2,1,3H3
InChIKeyOAXCXBBWXPDDMH-UHFFFAOYSA-N
MW291.44 g/mol
LogP1.75
Rot. Bonds5

About 2-methylidene-1-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]hept-3-en-1-one

2-methylidene-1-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]hept-3-en-1-one (PubChem CID 123912443) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is 2-methylidene-1-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]hept-3-en-1-one.

Molecular Properties

Compound Name2-methylidene-1-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]hept-3-en-1-one
PubChem CID123912443
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name2-methylidene-1-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]hept-3-en-1-one
SMILESC=C(C=CCCC)C(=O)N1CCC(N2CCN(C)CC2)C1
InChIInChI=1S/C17H29N3O/c1-4-5-6-7-15(2)17(21)20-9-8-16(14-20)19-12-10-18(3)11-13-19/h6-7,16H,2,4-5,8-14H2,1,3H3
InChIKeyOAXCXBBWXPDDMH-UHFFFAOYSA-N
XLogP1.75
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylidene-1-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]hept-3-en-1-one?
The IUPAC name of 2-methylidene-1-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]hept-3-en-1-one (CID 123912443) is 2-methylidene-1-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]hept-3-en-1-one.
What is the SMILES notation for 2-methylidene-1-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]hept-3-en-1-one?
The canonical SMILES for 2-methylidene-1-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]hept-3-en-1-one is C=C(C=CCCC)C(=O)N1CCC(N2CCN(C)CC2)C1.
What is the InChIKey of 2-methylidene-1-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]hept-3-en-1-one?
The InChIKey is OAXCXBBWXPDDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O/c1-4-5-6-7-15(2)17(21)20-9-8-16(14-20)19-12-10-18(3)11-13-19/h6-7,16H,2,4-5,8-14H2,1,3H3.
What are the key properties of 2-methylidene-1-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]hept-3-en-1-one?
2-methylidene-1-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]hept-3-en-1-one has a molecular weight of 291.44 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-1-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]hept-3-en-1-one is sourced from PubChem (CID 123912443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).