1-[4-[(E)-2-(4-butoxy-3-methylquinolin-2-yl)ethenyl]piperidin-1-yl]-2-cyclopropylethanone

C26H34N2O2 — CID 70839412

IUPAC1-[4-[(E)-2-(4-butoxy-3-methylquinolin-2-yl)ethenyl]piperidin-1-yl]-2-cyclopropylethanone
SMILESCCCCOc1c(C)c(/C=C/C2CCN(C(=O)CC3CC3)CC2)nc2ccccc12
InChIInChI=1S/C26H34N2O2/c1-3-4-17-30-26-19(2)23(27-24-8-6-5-7-22(24)26)12-11-20-13-15-28(16-14-20)25(29)18-21-9-10-21/h5-8,11-12,20-21H,3-4,9-10,13-18H2,1-2H3/b12-11+
InChIKeySIAIMYLEXPNYSN-VAWYXSNFSA-N
MW406.57 g/mol
LogP5.77
Rot. Bonds8

About 1-[4-[(E)-2-(4-butoxy-3-methylquinolin-2-yl)ethenyl]piperidin-1-yl]-2-cyclopropylethanone

1-[4-[(E)-2-(4-butoxy-3-methylquinolin-2-yl)ethenyl]piperidin-1-yl]-2-cyclopropylethanone (PubChem CID 70839412) has the molecular formula C26H34N2O2 and a molecular weight of 406.57 g/mol. Its IUPAC name is 1-[4-[(E)-2-(4-butoxy-3-methylquinolin-2-yl)ethenyl]piperidin-1-yl]-2-cyclopropylethanone.

Molecular Properties

Compound Name1-[4-[(E)-2-(4-butoxy-3-methylquinolin-2-yl)ethenyl]piperidin-1-yl]-2-cyclopropylethanone
PubChem CID70839412
Molecular FormulaC26H34N2O2
Molecular Weight406.57 g/mol
Exact Mass406.26
IUPAC Name1-[4-[(E)-2-(4-butoxy-3-methylquinolin-2-yl)ethenyl]piperidin-1-yl]-2-cyclopropylethanone
SMILESCCCCOc1c(C)c(/C=C/C2CCN(C(=O)CC3CC3)CC2)nc2ccccc12
InChIInChI=1S/C26H34N2O2/c1-3-4-17-30-26-19(2)23(27-24-8-6-5-7-22(24)26)12-11-20-13-15-28(16-14-20)25(29)18-21-9-10-21/h5-8,11-12,20-21H,3-4,9-10,13-18H2,1-2H3/b12-11+
InChIKeySIAIMYLEXPNYSN-VAWYXSNFSA-N
XLogP5.77
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-2-(4-butoxy-3-methylquinolin-2-yl)ethenyl]piperidin-1-yl]-2-cyclopropylethanone?
The IUPAC name of 1-[4-[(E)-2-(4-butoxy-3-methylquinolin-2-yl)ethenyl]piperidin-1-yl]-2-cyclopropylethanone (CID 70839412) is 1-[4-[(E)-2-(4-butoxy-3-methylquinolin-2-yl)ethenyl]piperidin-1-yl]-2-cyclopropylethanone.
What is the SMILES notation for 1-[4-[(E)-2-(4-butoxy-3-methylquinolin-2-yl)ethenyl]piperidin-1-yl]-2-cyclopropylethanone?
The canonical SMILES for 1-[4-[(E)-2-(4-butoxy-3-methylquinolin-2-yl)ethenyl]piperidin-1-yl]-2-cyclopropylethanone is CCCCOc1c(C)c(/C=C/C2CCN(C(=O)CC3CC3)CC2)nc2ccccc12.
What is the InChIKey of 1-[4-[(E)-2-(4-butoxy-3-methylquinolin-2-yl)ethenyl]piperidin-1-yl]-2-cyclopropylethanone?
The InChIKey is SIAIMYLEXPNYSN-VAWYXSNFSA-N. The full InChI is InChI=1S/C26H34N2O2/c1-3-4-17-30-26-19(2)23(27-24-8-6-5-7-22(24)26)12-11-20-13-15-28(16-14-20)25(29)18-21-9-10-21/h5-8,11-12,20-21H,3-4,9-10,13-18H2,1-2H3/b12-11+.
What are the key properties of 1-[4-[(E)-2-(4-butoxy-3-methylquinolin-2-yl)ethenyl]piperidin-1-yl]-2-cyclopropylethanone?
1-[4-[(E)-2-(4-butoxy-3-methylquinolin-2-yl)ethenyl]piperidin-1-yl]-2-cyclopropylethanone has a molecular weight of 406.57 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-2-(4-butoxy-3-methylquinolin-2-yl)ethenyl]piperidin-1-yl]-2-cyclopropylethanone is sourced from PubChem (CID 70839412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).