6-[2-[cyclobutyl-[(1-methylpiperidin-2-yl)methyl]amino]ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoic acid

C41H79N3O4 — CID 170609400

About 6-[2-[cyclobutyl-[(1-methylpiperidin-2-yl)methyl]amino]ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoic acid

6-[2-[cyclobutyl-[(1-methylpiperidin-2-yl)methyl]amino]ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoic acid (PubChem CID 170609400) has the molecular formula C41H79N3O4 and a molecular weight of 678.10 g/mol. Its IUPAC name is 6-[2-[cyclobutyl-[(1-methylpiperidin-2-yl)methyl]amino]ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[cyclobutyl-[(1-methylpiperidin-2-yl)methyl]amino]ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoic acid
• PubChem CID: 170609400
• Molecular Formula: C41H79N3O4
• Molecular Weight: 678.10 g/mol
• Exact Mass: 677.61
• IUPAC Name: 6-[2-[cyclobutyl-[(1-methylpiperidin-2-yl)methyl]amino]ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoic acid
• SMILES: CCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCCCCC(=O)O)CCN(CC1CCCCN1C)C1CCC1
• InChI: InChI=1S/C41H79N3O4/c1-4-6-8-10-11-15-24-37(23-14-9-7-5-2)36-48-41(47)29-17-13-20-32-43(31-19-12-16-28-40(45)46)33-34-44(38-26-22-27-38)35-39-25-18-21-30-42(39)3/h37-39H,4-36H2,1-3H3,(H,45,46)
• InChIKey: FWIPMNHOHLKDOF-UHFFFAOYSA-N
• XLogP: 9.71
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 32
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.10
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[cyclobutyl-[(1-methylpiperidin-2-yl)methyl]amino]ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoic acid?

The IUPAC name of 6-[2-[cyclobutyl-[(1-methylpiperidin-2-yl)methyl]amino]ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoic acid (CID 170609400) is 6-[2-[cyclobutyl-[(1-methylpiperidin-2-yl)methyl]amino]ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoic acid.

What is the SMILES notation for 6-[2-[cyclobutyl-[(1-methylpiperidin-2-yl)methyl]amino]ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoic acid?

The canonical SMILES for 6-[2-[cyclobutyl-[(1-methylpiperidin-2-yl)methyl]amino]ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoic acid is CCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCCCCC(=O)O)CCN(CC1CCCCN1C)C1CCC1.

What is the InChIKey of 6-[2-[cyclobutyl-[(1-methylpiperidin-2-yl)methyl]amino]ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoic acid?

The InChIKey is FWIPMNHOHLKDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H79N3O4/c1-4-6-8-10-11-15-24-37(23-14-9-7-5-2)36-48-41(47)29-17-13-20-32-43(31-19-12-16-28-40(45)46)33-34-44(38-26-22-27-38)35-39-25-18-21-30-42(39)3/h37-39H,4-36H2,1-3H3,(H,45,46).

What are the key properties of 6-[2-[cyclobutyl-[(1-methylpiperidin-2-yl)methyl]amino]ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoic acid?

6-[2-[cyclobutyl-[(1-methylpiperidin-2-yl)methyl]amino]ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoic acid has a molecular weight of 678.10 g/mol, XLogP of 9.71, 32 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[cyclobutyl-[(1-methylpiperidin-2-yl)methyl]amino]ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoic acid is sourced from PubChem (CID 170609400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).