1-[(3E,5E)-3-methyl-6-piperidin-4-ylocta-3,5,7-trien-2-yl]pyrrolidin-2-one

C18H28N2O — CID 155056804

IUPAC1-[(3E,5E)-3-methyl-6-piperidin-4-ylocta-3,5,7-trien-2-yl]pyrrolidin-2-one
SMILESC=C/C(=C\C=C(/C)C(C)N1CCCC1=O)C1CCNCC1
InChIInChI=1S/C18H28N2O/c1-4-16(17-9-11-19-12-10-17)8-7-14(2)15(3)20-13-5-6-18(20)21/h4,7-8,15,17,19H,1,5-6,9-13H2,2-3H3/b14-7+,16-8+
InChIKeyPJCCVLYLZYRAQP-GVEGSRHVSA-N
MW288.44 g/mol
LogP3.06
Rot. Bonds5

About 1-[(3E,5E)-3-methyl-6-piperidin-4-ylocta-3,5,7-trien-2-yl]pyrrolidin-2-one

1-[(3E,5E)-3-methyl-6-piperidin-4-ylocta-3,5,7-trien-2-yl]pyrrolidin-2-one (PubChem CID 155056804) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is 1-[(3E,5E)-3-methyl-6-piperidin-4-ylocta-3,5,7-trien-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(3E,5E)-3-methyl-6-piperidin-4-ylocta-3,5,7-trien-2-yl]pyrrolidin-2-one
PubChem CID155056804
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Name1-[(3E,5E)-3-methyl-6-piperidin-4-ylocta-3,5,7-trien-2-yl]pyrrolidin-2-one
SMILESC=C/C(=C\C=C(/C)C(C)N1CCCC1=O)C1CCNCC1
InChIInChI=1S/C18H28N2O/c1-4-16(17-9-11-19-12-10-17)8-7-14(2)15(3)20-13-5-6-18(20)21/h4,7-8,15,17,19H,1,5-6,9-13H2,2-3H3/b14-7+,16-8+
InChIKeyPJCCVLYLZYRAQP-GVEGSRHVSA-N
XLogP3.06
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3E,5E)-3-methyl-6-piperidin-4-ylocta-3,5,7-trien-2-yl]pyrrolidin-2-one?
The IUPAC name of 1-[(3E,5E)-3-methyl-6-piperidin-4-ylocta-3,5,7-trien-2-yl]pyrrolidin-2-one (CID 155056804) is 1-[(3E,5E)-3-methyl-6-piperidin-4-ylocta-3,5,7-trien-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(3E,5E)-3-methyl-6-piperidin-4-ylocta-3,5,7-trien-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(3E,5E)-3-methyl-6-piperidin-4-ylocta-3,5,7-trien-2-yl]pyrrolidin-2-one is C=C/C(=C\C=C(/C)C(C)N1CCCC1=O)C1CCNCC1.
What is the InChIKey of 1-[(3E,5E)-3-methyl-6-piperidin-4-ylocta-3,5,7-trien-2-yl]pyrrolidin-2-one?
The InChIKey is PJCCVLYLZYRAQP-GVEGSRHVSA-N. The full InChI is InChI=1S/C18H28N2O/c1-4-16(17-9-11-19-12-10-17)8-7-14(2)15(3)20-13-5-6-18(20)21/h4,7-8,15,17,19H,1,5-6,9-13H2,2-3H3/b14-7+,16-8+.
What are the key properties of 1-[(3E,5E)-3-methyl-6-piperidin-4-ylocta-3,5,7-trien-2-yl]pyrrolidin-2-one?
1-[(3E,5E)-3-methyl-6-piperidin-4-ylocta-3,5,7-trien-2-yl]pyrrolidin-2-one has a molecular weight of 288.44 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,5E)-3-methyl-6-piperidin-4-ylocta-3,5,7-trien-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 155056804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).