ethyl 2-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-2-oxoquinolin-5-yl]oxyacetate;hydrochloride

C29H36ClN3O6 — CID 86643186

About ethyl 2-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-2-oxoquinolin-5-yl]oxyacetate;hydrochloride

ethyl 2-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-2-oxoquinolin-5-yl]oxyacetate;hydrochloride (PubChem CID 86643186) has the molecular formula C29H36ClN3O6 and a molecular weight of 558.08 g/mol. Its IUPAC name is ethyl 2-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-2-oxoquinolin-5-yl]oxyacetate;hydrochloride.

Molecular Properties

• Compound Name: ethyl 2-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-2-oxoquinolin-5-yl]oxyacetate;hydrochloride
• PubChem CID: 86643186
• Molecular Formula: C29H36ClN3O6
• Molecular Weight: 558.08 g/mol
• Exact Mass: 557.23
• IUPAC Name: ethyl 2-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-2-oxoquinolin-5-yl]oxyacetate;hydrochloride
• SMILES: CCOC(=O)COc1cccc2c1ccc(=O)n2CCN1CCC(NCc2ccc3c(c2)OCCO3)CC1.Cl
• InChI: InChI=1S/C29H35N3O6.ClH/c1-2-35-29(34)20-38-25-5-3-4-24-23(25)7-9-28(33)32(24)15-14-31-12-10-22(11-13-31)30-19-21-6-8-26-27(18-21)37-17-16-36-26;/h3-9,18,22,30H,2,10-17,19-20H2,1H3;1H
• InChIKey: RFSUDNZHFFPXNY-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 91.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.08
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-2-oxoquinolin-5-yl]oxyacetate;hydrochloride?

The IUPAC name of ethyl 2-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-2-oxoquinolin-5-yl]oxyacetate;hydrochloride (CID 86643186) is ethyl 2-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-2-oxoquinolin-5-yl]oxyacetate;hydrochloride.

What is the SMILES notation for ethyl 2-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-2-oxoquinolin-5-yl]oxyacetate;hydrochloride?

The canonical SMILES for ethyl 2-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-2-oxoquinolin-5-yl]oxyacetate;hydrochloride is CCOC(=O)COc1cccc2c1ccc(=O)n2CCN1CCC(NCc2ccc3c(c2)OCCO3)CC1.Cl.

What is the InChIKey of ethyl 2-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-2-oxoquinolin-5-yl]oxyacetate;hydrochloride?

The InChIKey is RFSUDNZHFFPXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O6.ClH/c1-2-35-29(34)20-38-25-5-3-4-24-23(25)7-9-28(33)32(24)15-14-31-12-10-22(11-13-31)30-19-21-6-8-26-27(18-21)37-17-16-36-26;/h3-9,18,22,30H,2,10-17,19-20H2,1H3;1H.

What are the key properties of ethyl 2-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-2-oxoquinolin-5-yl]oxyacetate;hydrochloride?

ethyl 2-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-2-oxoquinolin-5-yl]oxyacetate;hydrochloride has a molecular weight of 558.08 g/mol, XLogP of 3.39, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-2-oxoquinolin-5-yl]oxyacetate;hydrochloride is sourced from PubChem (CID 86643186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).