7-methoxy-1-[2-[4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-methylamino]piperidin-1-yl]ethyl]quinoxalin-2-one;hydrochloride

C26H33ClN4O5 — CID 67539280

About 7-methoxy-1-[2-[4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-methylamino]piperidin-1-yl]ethyl]quinoxalin-2-one;hydrochloride

7-methoxy-1-[2-[4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-methylamino]piperidin-1-yl]ethyl]quinoxalin-2-one;hydrochloride (PubChem CID 67539280) has the molecular formula C26H33ClN4O5 and a molecular weight of 517.03 g/mol. Its IUPAC name is 7-methoxy-1-[2-[4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-methylamino]piperidin-1-yl]ethyl]quinoxalin-2-one;hydrochloride.

Molecular Properties

• Compound Name: 7-methoxy-1-[2-[4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-methylamino]piperidin-1-yl]ethyl]quinoxalin-2-one;hydrochloride
• PubChem CID: 67539280
• Molecular Formula: C26H33ClN4O5
• Molecular Weight: 517.03 g/mol
• Exact Mass: 516.21
• IUPAC Name: 7-methoxy-1-[2-[4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-methylamino]piperidin-1-yl]ethyl]quinoxalin-2-one;hydrochloride
• SMILES: COc1ccc2ncc(=O)n(CCN3CCC(N(C)c4cc(OC)c5c(c4)OCCO5)CC3)c2c1.Cl
• InChI: InChI=1S/C26H32N4O5.ClH/c1-28(19-14-23(33-3)26-24(15-19)34-12-13-35-26)18-6-8-29(9-7-18)10-11-30-22-16-20(32-2)4-5-21(22)27-17-25(30)31;/h4-5,14-18H,6-13H2,1-3H3;1H
• InChIKey: MBTMZDRVWOKZCF-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 78.29 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.03
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-1-[2-[4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-methylamino]piperidin-1-yl]ethyl]quinoxalin-2-one;hydrochloride?

The IUPAC name of 7-methoxy-1-[2-[4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-methylamino]piperidin-1-yl]ethyl]quinoxalin-2-one;hydrochloride (CID 67539280) is 7-methoxy-1-[2-[4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-methylamino]piperidin-1-yl]ethyl]quinoxalin-2-one;hydrochloride.

What is the SMILES notation for 7-methoxy-1-[2-[4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-methylamino]piperidin-1-yl]ethyl]quinoxalin-2-one;hydrochloride?

The canonical SMILES for 7-methoxy-1-[2-[4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-methylamino]piperidin-1-yl]ethyl]quinoxalin-2-one;hydrochloride is COc1ccc2ncc(=O)n(CCN3CCC(N(C)c4cc(OC)c5c(c4)OCCO5)CC3)c2c1.Cl.

What is the InChIKey of 7-methoxy-1-[2-[4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-methylamino]piperidin-1-yl]ethyl]quinoxalin-2-one;hydrochloride?

The InChIKey is MBTMZDRVWOKZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O5.ClH/c1-28(19-14-23(33-3)26-24(15-19)34-12-13-35-26)18-6-8-29(9-7-18)10-11-30-22-16-20(32-2)4-5-21(22)27-17-25(30)31;/h4-5,14-18H,6-13H2,1-3H3;1H.

What are the key properties of 7-methoxy-1-[2-[4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-methylamino]piperidin-1-yl]ethyl]quinoxalin-2-one;hydrochloride?

7-methoxy-1-[2-[4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-methylamino]piperidin-1-yl]ethyl]quinoxalin-2-one;hydrochloride has a molecular weight of 517.03 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methoxy-1-[2-[4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-methylamino]piperidin-1-yl]ethyl]quinoxalin-2-one;hydrochloride is sourced from PubChem (CID 67539280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).