N-[1-[3-[2-(2-chloro-5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]propyl]piperidin-4-yl]-2-(3,4-dimethoxyphenyl)acetamide

C28H34ClN3O5 — CID 68966322

About N-[1-[3-[2-(2-chloro-5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]propyl]piperidin-4-yl]-2-(3,4-dimethoxyphenyl)acetamide

N-[1-[3-[2-(2-chloro-5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]propyl]piperidin-4-yl]-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 68966322) has the molecular formula C28H34ClN3O5 and a molecular weight of 528.05 g/mol. Its IUPAC name is N-[1-[3-[2-(2-chloro-5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]propyl]piperidin-4-yl]-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-[1-[3-[2-(2-chloro-5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]propyl]piperidin-4-yl]-2-(3,4-dimethoxyphenyl)acetamide
• PubChem CID: 68966322
• Molecular Formula: C28H34ClN3O5
• Molecular Weight: 528.05 g/mol
• Exact Mass: 527.22
• IUPAC Name: N-[1-[3-[2-(2-chloro-5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]propyl]piperidin-4-yl]-2-(3,4-dimethoxyphenyl)acetamide
• SMILES: COc1ccc(CC(=O)NC2CCN(CCCN3C=COC(C4=C(Cl)C=CC(=O)C4)=C3)CC2)cc1OC
• InChI: InChI=1S/C28H34ClN3O5/c1-35-25-7-4-20(16-26(25)36-2)17-28(34)30-21-8-12-31(13-9-21)10-3-11-32-14-15-37-27(19-32)23-18-22(33)5-6-24(23)29/h4-7,14-16,19,21H,3,8-13,17-18H2,1-2H3,(H,30,34)
• InChIKey: IFRFGRCJXMTISV-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.05
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[2-(2-chloro-5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]propyl]piperidin-4-yl]-2-(3,4-dimethoxyphenyl)acetamide?

The IUPAC name of N-[1-[3-[2-(2-chloro-5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]propyl]piperidin-4-yl]-2-(3,4-dimethoxyphenyl)acetamide (CID 68966322) is N-[1-[3-[2-(2-chloro-5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]propyl]piperidin-4-yl]-2-(3,4-dimethoxyphenyl)acetamide.

What is the SMILES notation for N-[1-[3-[2-(2-chloro-5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]propyl]piperidin-4-yl]-2-(3,4-dimethoxyphenyl)acetamide?

The canonical SMILES for N-[1-[3-[2-(2-chloro-5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]propyl]piperidin-4-yl]-2-(3,4-dimethoxyphenyl)acetamide is COc1ccc(CC(=O)NC2CCN(CCCN3C=COC(C4=C(Cl)C=CC(=O)C4)=C3)CC2)cc1OC.

What is the InChIKey of N-[1-[3-[2-(2-chloro-5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]propyl]piperidin-4-yl]-2-(3,4-dimethoxyphenyl)acetamide?

The InChIKey is IFRFGRCJXMTISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN3O5/c1-35-25-7-4-20(16-26(25)36-2)17-28(34)30-21-8-12-31(13-9-21)10-3-11-32-14-15-37-27(19-32)23-18-22(33)5-6-24(23)29/h4-7,14-16,19,21H,3,8-13,17-18H2,1-2H3,(H,30,34).

What are the key properties of N-[1-[3-[2-(2-chloro-5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]propyl]piperidin-4-yl]-2-(3,4-dimethoxyphenyl)acetamide?

N-[1-[3-[2-(2-chloro-5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]propyl]piperidin-4-yl]-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 528.05 g/mol, XLogP of 3.88, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[2-(2-chloro-5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]propyl]piperidin-4-yl]-2-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 68966322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).