3-[2,4-bis(1,3-benzodioxol-5-yl)-3-(3-oxo-3-piperidin-1-ylprop-1-enyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one

C34H38N2O6 — CID 85117276

IUPAC3-[2,4-bis(1,3-benzodioxol-5-yl)-3-(3-oxo-3-piperidin-1-ylprop-1-enyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one
SMILESO=C(C=CC1C(c2ccc3c(c2)OCO3)C(C=CC(=O)N2CCCCC2)C1c1ccc2c(c1)OCO2)N1CCCCC1
InChIInChI=1S/C34H38N2O6/c37-31(35-15-3-1-4-16-35)13-9-25-33(23-7-11-27-29(19-23)41-21-39-27)26(10-14-32(38)36-17-5-2-6-18-36)34(25)24-8-12-28-30(20-24)42-22-40-28/h7-14,19-20,25-26,33-34H,1-6,15-18,21-22H2
InChIKeyWXSSVJXPONXCFP-UHFFFAOYSA-N
MW570.69 g/mol
LogP5.39
Rot. Bonds6

About 3-[2,4-bis(1,3-benzodioxol-5-yl)-3-(3-oxo-3-piperidin-1-ylprop-1-enyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one

3-[2,4-bis(1,3-benzodioxol-5-yl)-3-(3-oxo-3-piperidin-1-ylprop-1-enyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one (PubChem CID 85117276) has the molecular formula C34H38N2O6 and a molecular weight of 570.69 g/mol. Its IUPAC name is 3-[2,4-bis(1,3-benzodioxol-5-yl)-3-(3-oxo-3-piperidin-1-ylprop-1-enyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name3-[2,4-bis(1,3-benzodioxol-5-yl)-3-(3-oxo-3-piperidin-1-ylprop-1-enyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one
PubChem CID85117276
Molecular FormulaC34H38N2O6
Molecular Weight570.69 g/mol
Exact Mass570.27
IUPAC Name3-[2,4-bis(1,3-benzodioxol-5-yl)-3-(3-oxo-3-piperidin-1-ylprop-1-enyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one
SMILESO=C(C=CC1C(c2ccc3c(c2)OCO3)C(C=CC(=O)N2CCCCC2)C1c1ccc2c(c1)OCO2)N1CCCCC1
InChIInChI=1S/C34H38N2O6/c37-31(35-15-3-1-4-16-35)13-9-25-33(23-7-11-27-29(19-23)41-21-39-27)26(10-14-32(38)36-17-5-2-6-18-36)34(25)24-8-12-28-30(20-24)42-22-40-28/h7-14,19-20,25-26,33-34H,1-6,15-18,21-22H2
InChIKeyWXSSVJXPONXCFP-UHFFFAOYSA-N
XLogP5.39
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.69
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2,4-bis(1,3-benzodioxol-5-yl)-3-(3-oxo-3-piperidin-1-ylprop-1-enyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one?
The IUPAC name of 3-[2,4-bis(1,3-benzodioxol-5-yl)-3-(3-oxo-3-piperidin-1-ylprop-1-enyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one (CID 85117276) is 3-[2,4-bis(1,3-benzodioxol-5-yl)-3-(3-oxo-3-piperidin-1-ylprop-1-enyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one.
What is the SMILES notation for 3-[2,4-bis(1,3-benzodioxol-5-yl)-3-(3-oxo-3-piperidin-1-ylprop-1-enyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one?
The canonical SMILES for 3-[2,4-bis(1,3-benzodioxol-5-yl)-3-(3-oxo-3-piperidin-1-ylprop-1-enyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one is O=C(C=CC1C(c2ccc3c(c2)OCO3)C(C=CC(=O)N2CCCCC2)C1c1ccc2c(c1)OCO2)N1CCCCC1.
What is the InChIKey of 3-[2,4-bis(1,3-benzodioxol-5-yl)-3-(3-oxo-3-piperidin-1-ylprop-1-enyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one?
The InChIKey is WXSSVJXPONXCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O6/c37-31(35-15-3-1-4-16-35)13-9-25-33(23-7-11-27-29(19-23)41-21-39-27)26(10-14-32(38)36-17-5-2-6-18-36)34(25)24-8-12-28-30(20-24)42-22-40-28/h7-14,19-20,25-26,33-34H,1-6,15-18,21-22H2.
What are the key properties of 3-[2,4-bis(1,3-benzodioxol-5-yl)-3-(3-oxo-3-piperidin-1-ylprop-1-enyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one?
3-[2,4-bis(1,3-benzodioxol-5-yl)-3-(3-oxo-3-piperidin-1-ylprop-1-enyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one has a molecular weight of 570.69 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-bis(1,3-benzodioxol-5-yl)-3-(3-oxo-3-piperidin-1-ylprop-1-enyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 85117276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).