3-[(1E,5E)-6-(3-oxo-3-piperidin-1-ylpropyl)cycloocta-1,5-dien-1-yl]-1-piperidin-1-ylpropan-1-one

C24H38N2O2 — CID 146168378

IUPAC3-[(1E,5E)-6-(3-oxo-3-piperidin-1-ylpropyl)cycloocta-1,5-dien-1-yl]-1-piperidin-1-ylpropan-1-one
SMILESO=C(CC/C1=C/CC/C=C(/CCC(=O)N2CCCCC2)CC1)N1CCCCC1
InChIInChI=1S/C24H38N2O2/c27-23(25-17-5-1-6-18-25)15-13-21-9-3-4-10-22(12-11-21)14-16-24(28)26-19-7-2-8-20-26/h9-10H,1-8,11-20H2/b21-9+,22-10+
InChIKeyFKIYJZKESQRDNU-VGENTYGXSA-N
MW386.58 g/mol
LogP5.00
Rot. Bonds6

About 3-[(1E,5E)-6-(3-oxo-3-piperidin-1-ylpropyl)cycloocta-1,5-dien-1-yl]-1-piperidin-1-ylpropan-1-one

3-[(1E,5E)-6-(3-oxo-3-piperidin-1-ylpropyl)cycloocta-1,5-dien-1-yl]-1-piperidin-1-ylpropan-1-one (PubChem CID 146168378) has the molecular formula C24H38N2O2 and a molecular weight of 386.58 g/mol. Its IUPAC name is 3-[(1E,5E)-6-(3-oxo-3-piperidin-1-ylpropyl)cycloocta-1,5-dien-1-yl]-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[(1E,5E)-6-(3-oxo-3-piperidin-1-ylpropyl)cycloocta-1,5-dien-1-yl]-1-piperidin-1-ylpropan-1-one
PubChem CID146168378
Molecular FormulaC24H38N2O2
Molecular Weight386.58 g/mol
Exact Mass386.29
IUPAC Name3-[(1E,5E)-6-(3-oxo-3-piperidin-1-ylpropyl)cycloocta-1,5-dien-1-yl]-1-piperidin-1-ylpropan-1-one
SMILESO=C(CC/C1=C/CC/C=C(/CCC(=O)N2CCCCC2)CC1)N1CCCCC1
InChIInChI=1S/C24H38N2O2/c27-23(25-17-5-1-6-18-25)15-13-21-9-3-4-10-22(12-11-21)14-16-24(28)26-19-7-2-8-20-26/h9-10H,1-8,11-20H2/b21-9+,22-10+
InChIKeyFKIYJZKESQRDNU-VGENTYGXSA-N
XLogP5.00
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.58
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1E,5E)-6-(3-oxo-3-piperidin-1-ylpropyl)cycloocta-1,5-dien-1-yl]-1-piperidin-1-ylpropan-1-one?
The IUPAC name of 3-[(1E,5E)-6-(3-oxo-3-piperidin-1-ylpropyl)cycloocta-1,5-dien-1-yl]-1-piperidin-1-ylpropan-1-one (CID 146168378) is 3-[(1E,5E)-6-(3-oxo-3-piperidin-1-ylpropyl)cycloocta-1,5-dien-1-yl]-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[(1E,5E)-6-(3-oxo-3-piperidin-1-ylpropyl)cycloocta-1,5-dien-1-yl]-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for 3-[(1E,5E)-6-(3-oxo-3-piperidin-1-ylpropyl)cycloocta-1,5-dien-1-yl]-1-piperidin-1-ylpropan-1-one is O=C(CC/C1=C/CC/C=C(/CCC(=O)N2CCCCC2)CC1)N1CCCCC1.
What is the InChIKey of 3-[(1E,5E)-6-(3-oxo-3-piperidin-1-ylpropyl)cycloocta-1,5-dien-1-yl]-1-piperidin-1-ylpropan-1-one?
The InChIKey is FKIYJZKESQRDNU-VGENTYGXSA-N. The full InChI is InChI=1S/C24H38N2O2/c27-23(25-17-5-1-6-18-25)15-13-21-9-3-4-10-22(12-11-21)14-16-24(28)26-19-7-2-8-20-26/h9-10H,1-8,11-20H2/b21-9+,22-10+.
What are the key properties of 3-[(1E,5E)-6-(3-oxo-3-piperidin-1-ylpropyl)cycloocta-1,5-dien-1-yl]-1-piperidin-1-ylpropan-1-one?
3-[(1E,5E)-6-(3-oxo-3-piperidin-1-ylpropyl)cycloocta-1,5-dien-1-yl]-1-piperidin-1-ylpropan-1-one has a molecular weight of 386.58 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E,5E)-6-(3-oxo-3-piperidin-1-ylpropyl)cycloocta-1,5-dien-1-yl]-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 146168378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).