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

C29H33N3O5 — CID 88867620

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

(E)-3-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-2-oxoquinolin-4-yl]prop-2-enal (PubChem CID 88867620) has the molecular formula C29H33N3O5 and a molecular weight of 503.60 g/mol. Its IUPAC name is (E)-3-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-2-oxoquinolin-4-yl]prop-2-enal.

Molecular Properties

• Compound Name: (E)-3-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-2-oxoquinolin-4-yl]prop-2-enal
• PubChem CID: 88867620
• Molecular Formula: C29H33N3O5
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.24
• IUPAC Name: (E)-3-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-2-oxoquinolin-4-yl]prop-2-enal
• SMILES: COc1ccc2c(/C=C/C=O)cc(=O)n(CCN3CCC(NCc4ccc5c(c4)OCCO5)CC3)c2c1
• InChI: InChI=1S/C29H33N3O5/c1-35-24-5-6-25-22(3-2-14-33)18-29(34)32(26(25)19-24)13-12-31-10-8-23(9-11-31)30-20-21-4-7-27-28(17-21)37-16-15-36-27/h2-7,14,17-19,23,30H,8-13,15-16,20H2,1H3/b3-2+
• InChIKey: QNOFNIFKEBLOKE-NSCUHMNNSA-N
• XLogP: 3.25
• TPSA: 82.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-3-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-2-oxoquinolin-4-yl]prop-2-enal (CID 88867620) is (E)-3-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-2-oxoquinolin-4-yl]prop-2-enal.

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

The canonical SMILES for (E)-3-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-2-oxoquinolin-4-yl]prop-2-enal is COc1ccc2c(/C=C/C=O)cc(=O)n(CCN3CCC(NCc4ccc5c(c4)OCCO5)CC3)c2c1.

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

The InChIKey is QNOFNIFKEBLOKE-NSCUHMNNSA-N. The full InChI is InChI=1S/C29H33N3O5/c1-35-24-5-6-25-22(3-2-14-33)18-29(34)32(26(25)19-24)13-12-31-10-8-23(9-11-31)30-20-21-4-7-27-28(17-21)37-16-15-36-27/h2-7,14,17-19,23,30H,8-13,15-16,20H2,1H3/b3-2+.

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

(E)-3-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-2-oxoquinolin-4-yl]prop-2-enal has a molecular weight of 503.60 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-2-oxoquinolin-4-yl]prop-2-enal is sourced from PubChem (CID 88867620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).