methyl 4-[3-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-3-oxoprop-1-enyl]benzoate

C28H30N4O5 — CID 175778061

About methyl 4-[3-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-3-oxoprop-1-enyl]benzoate

methyl 4-[3-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-3-oxoprop-1-enyl]benzoate (PubChem CID 175778061) has the molecular formula C28H30N4O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is methyl 4-[3-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[3-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-3-oxoprop-1-enyl]benzoate
• PubChem CID: 175778061
• Molecular Formula: C28H30N4O5
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.22
• IUPAC Name: methyl 4-[3-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-3-oxoprop-1-enyl]benzoate
• SMILES: CCOc1ccccc1OC1CCCN(c2cncc(NC(=O)C=Cc3ccc(C(=O)OC)cc3)n2)C1
• InChI: InChI=1S/C28H30N4O5/c1-3-36-23-8-4-5-9-24(23)37-22-7-6-16-32(19-22)26-18-29-17-25(30-26)31-27(33)15-12-20-10-13-21(14-11-20)28(34)35-2/h4-5,8-15,17-18,22H,3,6-7,16,19H2,1-2H3,(H,30,31,33)
• InChIKey: LFPZJSMNGVEQKT-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 102.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-3-oxoprop-1-enyl]benzoate?

The IUPAC name of methyl 4-[3-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-3-oxoprop-1-enyl]benzoate (CID 175778061) is methyl 4-[3-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-3-oxoprop-1-enyl]benzoate.

What is the SMILES notation for methyl 4-[3-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-3-oxoprop-1-enyl]benzoate?

The canonical SMILES for methyl 4-[3-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-3-oxoprop-1-enyl]benzoate is CCOc1ccccc1OC1CCCN(c2cncc(NC(=O)C=Cc3ccc(C(=O)OC)cc3)n2)C1.

What is the InChIKey of methyl 4-[3-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-3-oxoprop-1-enyl]benzoate?

The InChIKey is LFPZJSMNGVEQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O5/c1-3-36-23-8-4-5-9-24(23)37-22-7-6-16-32(19-22)26-18-29-17-25(30-26)31-27(33)15-12-20-10-13-21(14-11-20)28(34)35-2/h4-5,8-15,17-18,22H,3,6-7,16,19H2,1-2H3,(H,30,31,33).

What are the key properties of methyl 4-[3-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-3-oxoprop-1-enyl]benzoate?

methyl 4-[3-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-3-oxoprop-1-enyl]benzoate has a molecular weight of 502.57 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 175778061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).