ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)piperidine-3-carboxylate

C21H27N3O5 — CID 25370341

About ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)piperidine-3-carboxylate

ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)piperidine-3-carboxylate (PubChem CID 25370341) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)piperidine-3-carboxylate
• PubChem CID: 25370341
• Molecular Formula: C21H27N3O5
• Molecular Weight: 401.46 g/mol
• Exact Mass: 401.20
• IUPAC Name: ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)piperidine-3-carboxylate
• SMILES: CCOC(=O)[C@]1(Cc2cccc(OC)c2)CCCN(C(=O)C2=NNC(=O)CC2)C1
• InChI: InChI=1S/C21H27N3O5/c1-3-29-20(27)21(13-15-6-4-7-16(12-15)28-2)10-5-11-24(14-21)19(26)17-8-9-18(25)23-22-17/h4,6-7,12H,3,5,8-11,13-14H2,1-2H3,(H,23,25)/t21-/m0/s1
• InChIKey: AVXUBFZMGZANTE-NRFANRHFSA-N
• XLogP: 1.68
• TPSA: 97.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.46
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)piperidine-3-carboxylate?

The IUPAC name of ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)piperidine-3-carboxylate (CID 25370341) is ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)piperidine-3-carboxylate.

What is the SMILES notation for ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)piperidine-3-carboxylate?

The canonical SMILES for ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)piperidine-3-carboxylate is CCOC(=O)[C@]1(Cc2cccc(OC)c2)CCCN(C(=O)C2=NNC(=O)CC2)C1.

What is the InChIKey of ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)piperidine-3-carboxylate?

The InChIKey is AVXUBFZMGZANTE-NRFANRHFSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-3-29-20(27)21(13-15-6-4-7-16(12-15)28-2)10-5-11-24(14-21)19(26)17-8-9-18(25)23-22-17/h4,6-7,12H,3,5,8-11,13-14H2,1-2H3,(H,23,25)/t21-/m0/s1.

What are the key properties of ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)piperidine-3-carboxylate?

ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)piperidine-3-carboxylate has a molecular weight of 401.46 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 25370341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).