ethyl (Z)-3-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-2-oxoquinolin-5-yl]prop-2-enoate

C31H37N3O6 — CID 59398096

About ethyl (Z)-3-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-2-oxoquinolin-5-yl]prop-2-enoate

ethyl (Z)-3-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-2-oxoquinolin-5-yl]prop-2-enoate (PubChem CID 59398096) has the molecular formula C31H37N3O6 and a molecular weight of 547.65 g/mol. Its IUPAC name is ethyl (Z)-3-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-2-oxoquinolin-5-yl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (Z)-3-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-2-oxoquinolin-5-yl]prop-2-enoate
• PubChem CID: 59398096
• Molecular Formula: C31H37N3O6
• Molecular Weight: 547.65 g/mol
• Exact Mass: 547.27
• IUPAC Name: ethyl (Z)-3-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-2-oxoquinolin-5-yl]prop-2-enoate
• SMILES: CCOC(=O)/C=C\c1cc(OC)cc2c1ccc(=O)n2CCN1CCC(NCc2ccc3c(c2)OCCO3)CC1
• InChI: InChI=1S/C31H37N3O6/c1-3-38-31(36)9-5-23-19-25(37-2)20-27-26(23)6-8-30(35)34(27)15-14-33-12-10-24(11-13-33)32-21-22-4-7-28-29(18-22)40-17-16-39-28/h4-9,18-20,24,32H,3,10-17,21H2,1-2H3/b9-5-
• InChIKey: LOYOYSQCGNDDLE-UITAMQMPSA-N
• XLogP: 3.61
• TPSA: 91.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.65
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-2-oxoquinolin-5-yl]prop-2-enoate?

The IUPAC name of ethyl (Z)-3-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-2-oxoquinolin-5-yl]prop-2-enoate (CID 59398096) is ethyl (Z)-3-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-2-oxoquinolin-5-yl]prop-2-enoate.

What is the SMILES notation for ethyl (Z)-3-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-2-oxoquinolin-5-yl]prop-2-enoate?

The canonical SMILES for ethyl (Z)-3-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-2-oxoquinolin-5-yl]prop-2-enoate is CCOC(=O)/C=C\c1cc(OC)cc2c1ccc(=O)n2CCN1CCC(NCc2ccc3c(c2)OCCO3)CC1.

What is the InChIKey of ethyl (Z)-3-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-2-oxoquinolin-5-yl]prop-2-enoate?

The InChIKey is LOYOYSQCGNDDLE-UITAMQMPSA-N. The full InChI is InChI=1S/C31H37N3O6/c1-3-38-31(36)9-5-23-19-25(37-2)20-27-26(23)6-8-30(35)34(27)15-14-33-12-10-24(11-13-33)32-21-22-4-7-28-29(18-22)40-17-16-39-28/h4-9,18-20,24,32H,3,10-17,21H2,1-2H3/b9-5-.

What are the key properties of ethyl (Z)-3-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-2-oxoquinolin-5-yl]prop-2-enoate?

ethyl (Z)-3-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-2-oxoquinolin-5-yl]prop-2-enoate has a molecular weight of 547.65 g/mol, XLogP of 3.61, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (Z)-3-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-2-oxoquinolin-5-yl]prop-2-enoate is sourced from PubChem (CID 59398096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).