[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[6-bromo-2-(4-ethylphenyl)quinolin-4-yl]methanone

C30H29BrN3O3+ — CID 4748037

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[6-bromo-2-(4-ethylphenyl)quinolin-4-yl]methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[6-bromo-2-(4-ethylphenyl)quinolin-4-yl]methanone (PubChem CID 4748037) has the molecular formula C30H29BrN3O3+ and a molecular weight of 559.48 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[6-bromo-2-(4-ethylphenyl)quinolin-4-yl]methanone.

Molecular Properties

• Compound Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[6-bromo-2-(4-ethylphenyl)quinolin-4-yl]methanone
• PubChem CID: 4748037
• Molecular Formula: C30H29BrN3O3+
• Molecular Weight: 559.48 g/mol
• Exact Mass: 558.14
• IUPAC Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[6-bromo-2-(4-ethylphenyl)quinolin-4-yl]methanone
• SMILES: CCc1ccc(-c2cc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c3cc(Br)ccc3n2)cc1
• InChI: InChI=1S/C30H28BrN3O3/c1-2-20-3-6-22(7-4-20)27-17-25(24-16-23(31)8-9-26(24)32-27)30(35)34-13-11-33(12-14-34)18-21-5-10-28-29(15-21)37-19-36-28/h3-10,15-17H,2,11-14,18-19H2,1H3/p+1
• InChIKey: LRRCFRQTPTULSQ-UHFFFAOYSA-O
• XLogP: 4.50
• TPSA: 56.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.48
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[6-bromo-2-(4-ethylphenyl)quinolin-4-yl]methanone?

The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[6-bromo-2-(4-ethylphenyl)quinolin-4-yl]methanone (CID 4748037) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[6-bromo-2-(4-ethylphenyl)quinolin-4-yl]methanone.

What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[6-bromo-2-(4-ethylphenyl)quinolin-4-yl]methanone?

The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[6-bromo-2-(4-ethylphenyl)quinolin-4-yl]methanone is CCc1ccc(-c2cc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c3cc(Br)ccc3n2)cc1.

What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[6-bromo-2-(4-ethylphenyl)quinolin-4-yl]methanone?

The InChIKey is LRRCFRQTPTULSQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H28BrN3O3/c1-2-20-3-6-22(7-4-20)27-17-25(24-16-23(31)8-9-26(24)32-27)30(35)34-13-11-33(12-14-34)18-21-5-10-28-29(15-21)37-19-36-28/h3-10,15-17H,2,11-14,18-19H2,1H3/p+1.

What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[6-bromo-2-(4-ethylphenyl)quinolin-4-yl]methanone?

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[6-bromo-2-(4-ethylphenyl)quinolin-4-yl]methanone has a molecular weight of 559.48 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[6-bromo-2-(4-ethylphenyl)quinolin-4-yl]methanone is sourced from PubChem (CID 4748037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).