1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-5-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]-7-methylquinolin-2-one

C29H36N4O4 — CID 88867125

About 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-5-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]-7-methylquinolin-2-one

1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-5-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]-7-methylquinolin-2-one (PubChem CID 88867125) has the molecular formula C29H36N4O4 and a molecular weight of 504.63 g/mol. Its IUPAC name is 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-5-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]-7-methylquinolin-2-one.

Molecular Properties

• Compound Name: 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-5-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]-7-methylquinolin-2-one
• PubChem CID: 88867125
• Molecular Formula: C29H36N4O4
• Molecular Weight: 504.63 g/mol
• Exact Mass: 504.27
• IUPAC Name: 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-5-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]-7-methylquinolin-2-one
• SMILES: CC/C(=N/O)c1cc(C)cc2c1ccc(=O)n2CCN1CCC(NCc2ccc3c(c2)OCCO3)CC1
• InChI: InChI=1S/C29H36N4O4/c1-3-25(31-35)24-16-20(2)17-26-23(24)5-7-29(34)33(26)13-12-32-10-8-22(9-11-32)30-19-21-4-6-27-28(18-21)37-15-14-36-27/h4-7,16-18,22,30,35H,3,8-15,19H2,1-2H3/b31-25-
• InChIKey: FHGAQIXSOQRQCE-GDWJVWIDSA-N
• XLogP: 3.92
• TPSA: 88.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.63
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-5-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]-7-methylquinolin-2-one?

The IUPAC name of 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-5-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]-7-methylquinolin-2-one (CID 88867125) is 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-5-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]-7-methylquinolin-2-one.

What is the SMILES notation for 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-5-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]-7-methylquinolin-2-one?

The canonical SMILES for 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-5-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]-7-methylquinolin-2-one is CC/C(=N/O)c1cc(C)cc2c1ccc(=O)n2CCN1CCC(NCc2ccc3c(c2)OCCO3)CC1.

What is the InChIKey of 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-5-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]-7-methylquinolin-2-one?

The InChIKey is FHGAQIXSOQRQCE-GDWJVWIDSA-N. The full InChI is InChI=1S/C29H36N4O4/c1-3-25(31-35)24-16-20(2)17-26-23(24)5-7-29(34)33(26)13-12-32-10-8-22(9-11-32)30-19-21-4-6-27-28(18-21)37-15-14-36-27/h4-7,16-18,22,30,35H,3,8-15,19H2,1-2H3/b31-25-.

What are the key properties of 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-5-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]-7-methylquinolin-2-one?

1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-5-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]-7-methylquinolin-2-one has a molecular weight of 504.63 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-5-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]-7-methylquinolin-2-one is sourced from PubChem (CID 88867125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).