[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone

C30H27N3O3 — CID 6185790

About [2-(1,3-benzodioxol-5-yl)quinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone

[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (PubChem CID 6185790) has the molecular formula C30H27N3O3 and a molecular weight of 477.56 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)quinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-(1,3-benzodioxol-5-yl)quinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
• PubChem CID: 6185790
• Molecular Formula: C30H27N3O3
• Molecular Weight: 477.56 g/mol
• Exact Mass: 477.21
• IUPAC Name: [2-(1,3-benzodioxol-5-yl)quinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
• SMILES: O=C(c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12)N1CCN(C/C=C/c2ccccc2)CC1
• InChI: InChI=1S/C30H27N3O3/c34-30(33-17-15-32(16-18-33)14-6-9-22-7-2-1-3-8-22)25-20-27(31-26-11-5-4-10-24(25)26)23-12-13-28-29(19-23)36-21-35-28/h1-13,19-20H,14-18,21H2/b9-6+
• InChIKey: SUVMRMYKVUAXHW-RMKNXTFCSA-N
• XLogP: 5.10
• TPSA: 54.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.56
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)quinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?

The IUPAC name of [2-(1,3-benzodioxol-5-yl)quinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (CID 6185790) is [2-(1,3-benzodioxol-5-yl)quinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.

What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)quinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?

The canonical SMILES for [2-(1,3-benzodioxol-5-yl)quinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is O=C(c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12)N1CCN(C/C=C/c2ccccc2)CC1.

What is the InChIKey of [2-(1,3-benzodioxol-5-yl)quinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?

The InChIKey is SUVMRMYKVUAXHW-RMKNXTFCSA-N. The full InChI is InChI=1S/C30H27N3O3/c34-30(33-17-15-32(16-18-33)14-6-9-22-7-2-1-3-8-22)25-20-27(31-26-11-5-4-10-24(25)26)23-12-13-28-29(19-23)36-21-35-28/h1-13,19-20H,14-18,21H2/b9-6+.

What are the key properties of [2-(1,3-benzodioxol-5-yl)quinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?

[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone has a molecular weight of 477.56 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(1,3-benzodioxol-5-yl)quinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is sourced from PubChem (CID 6185790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).