(E)-3-[(1S,2R,3R,4S)-2-(1,3-benzodioxol-5-yl)-4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one

C34H38N2O6 — CID 122385044

About (E)-3-[(1S,2R,3R,4S)-2-(1,3-benzodioxol-5-yl)-4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one

(E)-3-[(1S,2R,3R,4S)-2-(1,3-benzodioxol-5-yl)-4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one (PubChem CID 122385044) has the molecular formula C34H38N2O6 and a molecular weight of 570.69 g/mol. Its IUPAC name is (E)-3-[(1S,2R,3R,4S)-2-(1,3-benzodioxol-5-yl)-4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[(1S,2R,3R,4S)-2-(1,3-benzodioxol-5-yl)-4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one
• PubChem CID: 122385044
• Molecular Formula: C34H38N2O6
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.27
• IUPAC Name: (E)-3-[(1S,2R,3R,4S)-2-(1,3-benzodioxol-5-yl)-4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one
• SMILES: O=C(/C=C/[C@H]1[C@H](/C=C/c2ccc3c(c2)OCO3)[C@@H](C(=O)N2CCCCC2)[C@@H]1c1ccc2c(c1)OCO2)N1CCCCC1
• InChI: InChI=1S/C34H38N2O6/c37-31(35-15-3-1-4-16-35)14-11-25-26(10-7-23-8-12-27-29(19-23)41-21-39-27)33(34(38)36-17-5-2-6-18-36)32(25)24-9-13-28-30(20-24)42-22-40-28/h7-14,19-20,25-26,32-33H,1-6,15-18,21-22H2/b10-7+,14-11+/t25-,26-,32+,33+/m0/s1
• InChIKey: MWYIPUPDBMGRSR-IBHXVQLTSA-N
• XLogP: 5.38
• TPSA: 77.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.69
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(1S,2R,3R,4S)-2-(1,3-benzodioxol-5-yl)-4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one?

The IUPAC name of (E)-3-[(1S,2R,3R,4S)-2-(1,3-benzodioxol-5-yl)-4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one (CID 122385044) is (E)-3-[(1S,2R,3R,4S)-2-(1,3-benzodioxol-5-yl)-4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one.

What is the SMILES notation for (E)-3-[(1S,2R,3R,4S)-2-(1,3-benzodioxol-5-yl)-4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one?

The canonical SMILES for (E)-3-[(1S,2R,3R,4S)-2-(1,3-benzodioxol-5-yl)-4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one is O=C(/C=C/[C@H]1[C@H](/C=C/c2ccc3c(c2)OCO3)[C@@H](C(=O)N2CCCCC2)[C@@H]1c1ccc2c(c1)OCO2)N1CCCCC1.

What is the InChIKey of (E)-3-[(1S,2R,3R,4S)-2-(1,3-benzodioxol-5-yl)-4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one?

The InChIKey is MWYIPUPDBMGRSR-IBHXVQLTSA-N. The full InChI is InChI=1S/C34H38N2O6/c37-31(35-15-3-1-4-16-35)14-11-25-26(10-7-23-8-12-27-29(19-23)41-21-39-27)33(34(38)36-17-5-2-6-18-36)32(25)24-9-13-28-30(20-24)42-22-40-28/h7-14,19-20,25-26,32-33H,1-6,15-18,21-22H2/b10-7+,14-11+/t25-,26-,32+,33+/m0/s1.

What are the key properties of (E)-3-[(1S,2R,3R,4S)-2-(1,3-benzodioxol-5-yl)-4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one?

(E)-3-[(1S,2R,3R,4S)-2-(1,3-benzodioxol-5-yl)-4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one has a molecular weight of 570.69 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[(1S,2R,3R,4S)-2-(1,3-benzodioxol-5-yl)-4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 122385044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).