ethyl 6-[[4-[(6-ethoxycarbonyl-2-pyridinyl)methyl]-7-(2-ethoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate

C28H39N5O6 — CID 67546657

About ethyl 6-[[4-[(6-ethoxycarbonyl-2-pyridinyl)methyl]-7-(2-ethoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate

ethyl 6-[[4-[(6-ethoxycarbonyl-2-pyridinyl)methyl]-7-(2-ethoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate (PubChem CID 67546657) has the molecular formula C28H39N5O6 and a molecular weight of 541.65 g/mol. Its IUPAC name is ethyl 6-[[4-[(6-ethoxycarbonyl-2-pyridinyl)methyl]-7-(2-ethoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[[4-[(6-ethoxycarbonyl-2-pyridinyl)methyl]-7-(2-ethoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate
• PubChem CID: 67546657
• Molecular Formula: C28H39N5O6
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.29
• IUPAC Name: ethyl 6-[[4-[(6-ethoxycarbonyl-2-pyridinyl)methyl]-7-(2-ethoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate
• SMILES: CCOC(=O)CN1CCN(Cc2cccc(C(=O)OCC)n2)CCN(Cc2cccc(C(=O)OCC)n2)CC1
• InChI: InChI=1S/C28H39N5O6/c1-4-37-26(34)21-33-17-15-31(19-22-9-7-11-24(29-22)27(35)38-5-2)13-14-32(16-18-33)20-23-10-8-12-25(30-23)28(36)39-6-3/h7-12H,4-6,13-21H2,1-3H3
• InChIKey: RMKYACNBUNMVGH-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 114.40 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[4-[(6-ethoxycarbonyl-2-pyridinyl)methyl]-7-(2-ethoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate?

The IUPAC name of ethyl 6-[[4-[(6-ethoxycarbonyl-2-pyridinyl)methyl]-7-(2-ethoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate (CID 67546657) is ethyl 6-[[4-[(6-ethoxycarbonyl-2-pyridinyl)methyl]-7-(2-ethoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate.

What is the SMILES notation for ethyl 6-[[4-[(6-ethoxycarbonyl-2-pyridinyl)methyl]-7-(2-ethoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate?

The canonical SMILES for ethyl 6-[[4-[(6-ethoxycarbonyl-2-pyridinyl)methyl]-7-(2-ethoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate is CCOC(=O)CN1CCN(Cc2cccc(C(=O)OCC)n2)CCN(Cc2cccc(C(=O)OCC)n2)CC1.

What is the InChIKey of ethyl 6-[[4-[(6-ethoxycarbonyl-2-pyridinyl)methyl]-7-(2-ethoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate?

The InChIKey is RMKYACNBUNMVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O6/c1-4-37-26(34)21-33-17-15-31(19-22-9-7-11-24(29-22)27(35)38-5-2)13-14-32(16-18-33)20-23-10-8-12-25(30-23)28(36)39-6-3/h7-12H,4-6,13-21H2,1-3H3.

What are the key properties of ethyl 6-[[4-[(6-ethoxycarbonyl-2-pyridinyl)methyl]-7-(2-ethoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate?

ethyl 6-[[4-[(6-ethoxycarbonyl-2-pyridinyl)methyl]-7-(2-ethoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate has a molecular weight of 541.65 g/mol, XLogP of 2.01, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[[4-[(6-ethoxycarbonyl-2-pyridinyl)methyl]-7-(2-ethoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 67546657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).