2-(1,3-benzodioxol-5-yl)-1-[3-[[3-[[methyl(quinolin-6-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]ethanone

C33H35N3O4 — CID 45191026

About 2-(1,3-benzodioxol-5-yl)-1-[3-[[3-[[methyl(quinolin-6-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]ethanone

2-(1,3-benzodioxol-5-yl)-1-[3-[[3-[[methyl(quinolin-6-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]ethanone (PubChem CID 45191026) has the molecular formula C33H35N3O4 and a molecular weight of 537.66 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-[3-[[3-[[methyl(quinolin-6-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(1,3-benzodioxol-5-yl)-1-[3-[[3-[[methyl(quinolin-6-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]ethanone
• PubChem CID: 45191026
• Molecular Formula: C33H35N3O4
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.26
• IUPAC Name: 2-(1,3-benzodioxol-5-yl)-1-[3-[[3-[[methyl(quinolin-6-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]ethanone
• SMILES: CN(Cc1cccc(OCC2CCCN(C(=O)Cc3ccc4c(c3)OCO4)C2)c1)Cc1ccc2ncccc2c1
• InChI: InChI=1S/C33H35N3O4/c1-35(20-26-9-11-30-28(15-26)7-3-13-34-30)19-25-5-2-8-29(16-25)38-22-27-6-4-14-36(21-27)33(37)18-24-10-12-31-32(17-24)40-23-39-31/h2-3,5,7-13,15-17,27H,4,6,14,18-23H2,1H3
• InChIKey: LKXRIXBZGXHCNZ-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 64.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[3-[[3-[[methyl(quinolin-6-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]ethanone?

The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[3-[[3-[[methyl(quinolin-6-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]ethanone (CID 45191026) is 2-(1,3-benzodioxol-5-yl)-1-[3-[[3-[[methyl(quinolin-6-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]ethanone.

What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-[3-[[3-[[methyl(quinolin-6-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]ethanone?

The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-[3-[[3-[[methyl(quinolin-6-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]ethanone is CN(Cc1cccc(OCC2CCCN(C(=O)Cc3ccc4c(c3)OCO4)C2)c1)Cc1ccc2ncccc2c1.

What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-[3-[[3-[[methyl(quinolin-6-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]ethanone?

The InChIKey is LKXRIXBZGXHCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O4/c1-35(20-26-9-11-30-28(15-26)7-3-13-34-30)19-25-5-2-8-29(16-25)38-22-27-6-4-14-36(21-27)33(37)18-24-10-12-31-32(17-24)40-23-39-31/h2-3,5,7-13,15-17,27H,4,6,14,18-23H2,1H3.

What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-[3-[[3-[[methyl(quinolin-6-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]ethanone?

2-(1,3-benzodioxol-5-yl)-1-[3-[[3-[[methyl(quinolin-6-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]ethanone has a molecular weight of 537.66 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzodioxol-5-yl)-1-[3-[[3-[[methyl(quinolin-6-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 45191026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).