1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(7-methoxyisoquinolin-1-yl)oxymethyl]piperidin-1-yl]ethanol

C26H30N2O5 — CID 58706362

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(7-methoxyisoquinolin-1-yl)oxymethyl]piperidin-1-yl]ethanol

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(7-methoxyisoquinolin-1-yl)oxymethyl]piperidin-1-yl]ethanol (PubChem CID 58706362) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(7-methoxyisoquinolin-1-yl)oxymethyl]piperidin-1-yl]ethanol.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(7-methoxyisoquinolin-1-yl)oxymethyl]piperidin-1-yl]ethanol
• PubChem CID: 58706362
• Molecular Formula: C26H30N2O5
• Molecular Weight: 450.54 g/mol
• Exact Mass: 450.22
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(7-methoxyisoquinolin-1-yl)oxymethyl]piperidin-1-yl]ethanol
• SMILES: COc1ccc2ccnc(OCC3CCN(CC(O)c4ccc5c(c4)OCCO5)CC3)c2c1
• InChI: InChI=1S/C26H30N2O5/c1-30-21-4-2-19-6-9-27-26(22(19)15-21)33-17-18-7-10-28(11-8-18)16-23(29)20-3-5-24-25(14-20)32-13-12-31-24/h2-6,9,14-15,18,23,29H,7-8,10-13,16-17H2,1H3
• InChIKey: AZIOECSXIKSLDE-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 73.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.54
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(7-methoxyisoquinolin-1-yl)oxymethyl]piperidin-1-yl]ethanol?

The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(7-methoxyisoquinolin-1-yl)oxymethyl]piperidin-1-yl]ethanol (CID 58706362) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(7-methoxyisoquinolin-1-yl)oxymethyl]piperidin-1-yl]ethanol.

What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(7-methoxyisoquinolin-1-yl)oxymethyl]piperidin-1-yl]ethanol?

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(7-methoxyisoquinolin-1-yl)oxymethyl]piperidin-1-yl]ethanol is COc1ccc2ccnc(OCC3CCN(CC(O)c4ccc5c(c4)OCCO5)CC3)c2c1.

What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(7-methoxyisoquinolin-1-yl)oxymethyl]piperidin-1-yl]ethanol?

The InChIKey is AZIOECSXIKSLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-30-21-4-2-19-6-9-27-26(22(19)15-21)33-17-18-7-10-28(11-8-18)16-23(29)20-3-5-24-25(14-20)32-13-12-31-24/h2-6,9,14-15,18,23,29H,7-8,10-13,16-17H2,1H3.

What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(7-methoxyisoquinolin-1-yl)oxymethyl]piperidin-1-yl]ethanol?

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(7-methoxyisoquinolin-1-yl)oxymethyl]piperidin-1-yl]ethanol has a molecular weight of 450.54 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(7-methoxyisoquinolin-1-yl)oxymethyl]piperidin-1-yl]ethanol is sourced from PubChem (CID 58706362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).