ethyl 2-ethoxy-3-[4-[2-[4-(6-methoxypyridazin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]propanoate

C25H33N3O5 — CID 142687350

About ethyl 2-ethoxy-3-[4-[2-[4-(6-methoxypyridazin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]propanoate

ethyl 2-ethoxy-3-[4-[2-[4-(6-methoxypyridazin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]propanoate (PubChem CID 142687350) has the molecular formula C25H33N3O5 and a molecular weight of 455.56 g/mol. Its IUPAC name is ethyl 2-ethoxy-3-[4-[2-[4-(6-methoxypyridazin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 2-ethoxy-3-[4-[2-[4-(6-methoxypyridazin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]propanoate
• PubChem CID: 142687350
• Molecular Formula: C25H33N3O5
• Molecular Weight: 455.56 g/mol
• Exact Mass: 455.24
• IUPAC Name: ethyl 2-ethoxy-3-[4-[2-[4-(6-methoxypyridazin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]propanoate
• SMILES: CCOC(=O)C(Cc1ccc(OCCN2CC=C(c3ccc(OC)nn3)CC2)cc1)OCC
• InChI: InChI=1S/C25H33N3O5/c1-4-31-23(25(29)32-5-2)18-19-6-8-21(9-7-19)33-17-16-28-14-12-20(13-15-28)22-10-11-24(30-3)27-26-22/h6-12,23H,4-5,13-18H2,1-3H3
• InChIKey: KHAOAUZARMYJCG-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 83.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.56
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethoxy-3-[4-[2-[4-(6-methoxypyridazin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]propanoate?

The IUPAC name of ethyl 2-ethoxy-3-[4-[2-[4-(6-methoxypyridazin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]propanoate (CID 142687350) is ethyl 2-ethoxy-3-[4-[2-[4-(6-methoxypyridazin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]propanoate.

What is the SMILES notation for ethyl 2-ethoxy-3-[4-[2-[4-(6-methoxypyridazin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]propanoate?

The canonical SMILES for ethyl 2-ethoxy-3-[4-[2-[4-(6-methoxypyridazin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]propanoate is CCOC(=O)C(Cc1ccc(OCCN2CC=C(c3ccc(OC)nn3)CC2)cc1)OCC.

What is the InChIKey of ethyl 2-ethoxy-3-[4-[2-[4-(6-methoxypyridazin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]propanoate?

The InChIKey is KHAOAUZARMYJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5/c1-4-31-23(25(29)32-5-2)18-19-6-8-21(9-7-19)33-17-16-28-14-12-20(13-15-28)22-10-11-24(30-3)27-26-22/h6-12,23H,4-5,13-18H2,1-3H3.

What are the key properties of ethyl 2-ethoxy-3-[4-[2-[4-(6-methoxypyridazin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]propanoate?

ethyl 2-ethoxy-3-[4-[2-[4-(6-methoxypyridazin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]propanoate has a molecular weight of 455.56 g/mol, XLogP of 3.16, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-ethoxy-3-[4-[2-[4-(6-methoxypyridazin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]propanoate is sourced from PubChem (CID 142687350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).