methyl 6-[[2-[2-[2-[2-cyclopentyloxyethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylate

C31H46N4O8 — CID 155283734

About methyl 6-[[2-[2-[2-[2-cyclopentyloxyethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylate

methyl 6-[[2-[2-[2-[2-cyclopentyloxyethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylate (PubChem CID 155283734) has the molecular formula C31H46N4O8 and a molecular weight of 602.73 g/mol. Its IUPAC name is methyl 6-[[2-[2-[2-[2-cyclopentyloxyethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[[2-[2-[2-[2-cyclopentyloxyethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylate
• PubChem CID: 155283734
• Molecular Formula: C31H46N4O8
• Molecular Weight: 602.73 g/mol
• Exact Mass: 602.33
• IUPAC Name: methyl 6-[[2-[2-[2-[2-cyclopentyloxyethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylate
• SMILES: COC(=O)c1cccc(CN(CCO)CCOCCOCCN(CCOC2CCCC2)Cc2cccc(C(=O)OC)n2)n1
• InChI: InChI=1S/C31H46N4O8/c1-39-30(37)28-11-5-7-25(32-28)23-34(13-17-36)14-18-41-21-22-42-19-15-35(16-20-43-27-9-3-4-10-27)24-26-8-6-12-29(33-26)31(38)40-2/h5-8,11-12,27,36H,3-4,9-10,13-24H2,1-2H3
• InChIKey: ULHFBAXXAROIEC-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 132.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.73
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[2-[2-[2-[2-cyclopentyloxyethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylate?

The IUPAC name of methyl 6-[[2-[2-[2-[2-cyclopentyloxyethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylate (CID 155283734) is methyl 6-[[2-[2-[2-[2-cyclopentyloxyethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylate.

What is the SMILES notation for methyl 6-[[2-[2-[2-[2-cyclopentyloxyethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylate?

The canonical SMILES for methyl 6-[[2-[2-[2-[2-cyclopentyloxyethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylate is COC(=O)c1cccc(CN(CCO)CCOCCOCCN(CCOC2CCCC2)Cc2cccc(C(=O)OC)n2)n1.

What is the InChIKey of methyl 6-[[2-[2-[2-[2-cyclopentyloxyethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylate?

The InChIKey is ULHFBAXXAROIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N4O8/c1-39-30(37)28-11-5-7-25(32-28)23-34(13-17-36)14-18-41-21-22-42-19-15-35(16-20-43-27-9-3-4-10-27)24-26-8-6-12-29(33-26)31(38)40-2/h5-8,11-12,27,36H,3-4,9-10,13-24H2,1-2H3.

What are the key properties of methyl 6-[[2-[2-[2-[2-cyclopentyloxyethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylate?

methyl 6-[[2-[2-[2-[2-cyclopentyloxyethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylate has a molecular weight of 602.73 g/mol, XLogP of 2.34, 21 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[2-[2-[2-[2-cyclopentyloxyethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 155283734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).