ethyl (3R)-1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate

C24H31N3O4 — CID 25385004

About ethyl (3R)-1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate

ethyl (3R)-1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate (PubChem CID 25385004) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is ethyl (3R)-1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3R)-1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate
• PubChem CID: 25385004
• Molecular Formula: C24H31N3O4
• Molecular Weight: 425.53 g/mol
• Exact Mass: 425.23
• IUPAC Name: ethyl (3R)-1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)[C@@]1(C/C=C/c2ccccc2)CCCN(C(=O)CCC2=NNC(=O)CC2)C1
• InChI: InChI=1S/C24H31N3O4/c1-2-31-23(30)24(15-6-10-19-8-4-3-5-9-19)16-7-17-27(18-24)22(29)14-12-20-11-13-21(28)26-25-20/h3-6,8-10H,2,7,11-18H2,1H3,(H,26,28)/b10-6+/t24-/m0/s1
• InChIKey: OYWQYNNWHCBJSJ-VXFXUCHBSA-N
• XLogP: 3.31
• TPSA: 88.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.53
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate?

The IUPAC name of ethyl (3R)-1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate (CID 25385004) is ethyl (3R)-1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl (3R)-1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl (3R)-1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate is CCOC(=O)[C@@]1(C/C=C/c2ccccc2)CCCN(C(=O)CCC2=NNC(=O)CC2)C1.

What is the InChIKey of ethyl (3R)-1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate?

The InChIKey is OYWQYNNWHCBJSJ-VXFXUCHBSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-2-31-23(30)24(15-6-10-19-8-4-3-5-9-19)16-7-17-27(18-24)22(29)14-12-20-11-13-21(28)26-25-20/h3-6,8-10H,2,7,11-18H2,1H3,(H,26,28)/b10-6+/t24-/m0/s1.

What are the key properties of ethyl (3R)-1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate?

ethyl (3R)-1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate has a molecular weight of 425.53 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3R)-1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate is sourced from PubChem (CID 25385004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).