3-[3-chloro-4-[2-[4-[3-[4-(2-methoxyethyl)phenoxy]propylamino]piperidin-1-yl]-2-oxoethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one

C29H37ClN4O5 — CID 143275678

About 3-[3-chloro-4-[2-[4-[3-[4-(2-methoxyethyl)phenoxy]propylamino]piperidin-1-yl]-2-oxoethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one

3-[3-chloro-4-[2-[4-[3-[4-(2-methoxyethyl)phenoxy]propylamino]piperidin-1-yl]-2-oxoethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 143275678) has the molecular formula C29H37ClN4O5 and a molecular weight of 557.09 g/mol. Its IUPAC name is 3-[3-chloro-4-[2-[4-[3-[4-(2-methoxyethyl)phenoxy]propylamino]piperidin-1-yl]-2-oxoethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 3-[3-chloro-4-[2-[4-[3-[4-(2-methoxyethyl)phenoxy]propylamino]piperidin-1-yl]-2-oxoethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one
• PubChem CID: 143275678
• Molecular Formula: C29H37ClN4O5
• Molecular Weight: 557.09 g/mol
• Exact Mass: 556.25
• IUPAC Name: 3-[3-chloro-4-[2-[4-[3-[4-(2-methoxyethyl)phenoxy]propylamino]piperidin-1-yl]-2-oxoethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one
• SMILES: COCCc1ccc(OCCCNC2CCN(C(=O)COc3ccc(C4=NNC(=O)CC4)cc3Cl)CC2)cc1
• InChI: InChI=1S/C29H37ClN4O5/c1-37-18-13-21-3-6-24(7-4-21)38-17-2-14-31-23-11-15-34(16-12-23)29(36)20-39-27-9-5-22(19-25(27)30)26-8-10-28(35)33-32-26/h3-7,9,19,23,31H,2,8,10-18,20H2,1H3,(H,33,35)
• InChIKey: IYPFAWRQTWHCKX-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 101.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.09
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[2-[4-[3-[4-(2-methoxyethyl)phenoxy]propylamino]piperidin-1-yl]-2-oxoethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one?

The IUPAC name of 3-[3-chloro-4-[2-[4-[3-[4-(2-methoxyethyl)phenoxy]propylamino]piperidin-1-yl]-2-oxoethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one (CID 143275678) is 3-[3-chloro-4-[2-[4-[3-[4-(2-methoxyethyl)phenoxy]propylamino]piperidin-1-yl]-2-oxoethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one.

What is the SMILES notation for 3-[3-chloro-4-[2-[4-[3-[4-(2-methoxyethyl)phenoxy]propylamino]piperidin-1-yl]-2-oxoethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one?

The canonical SMILES for 3-[3-chloro-4-[2-[4-[3-[4-(2-methoxyethyl)phenoxy]propylamino]piperidin-1-yl]-2-oxoethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one is COCCc1ccc(OCCCNC2CCN(C(=O)COc3ccc(C4=NNC(=O)CC4)cc3Cl)CC2)cc1.

What is the InChIKey of 3-[3-chloro-4-[2-[4-[3-[4-(2-methoxyethyl)phenoxy]propylamino]piperidin-1-yl]-2-oxoethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one?

The InChIKey is IYPFAWRQTWHCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN4O5/c1-37-18-13-21-3-6-24(7-4-21)38-17-2-14-31-23-11-15-34(16-12-23)29(36)20-39-27-9-5-22(19-25(27)30)26-8-10-28(35)33-32-26/h3-7,9,19,23,31H,2,8,10-18,20H2,1H3,(H,33,35).

What are the key properties of 3-[3-chloro-4-[2-[4-[3-[4-(2-methoxyethyl)phenoxy]propylamino]piperidin-1-yl]-2-oxoethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one?

3-[3-chloro-4-[2-[4-[3-[4-(2-methoxyethyl)phenoxy]propylamino]piperidin-1-yl]-2-oxoethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 557.09 g/mol, XLogP of 3.57, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-chloro-4-[2-[4-[3-[4-(2-methoxyethyl)phenoxy]propylamino]piperidin-1-yl]-2-oxoethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 143275678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).