2-[1-hexanoyl-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid

C24H34N2O4 — CID 75614651

About 2-[1-hexanoyl-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid

2-[1-hexanoyl-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid (PubChem CID 75614651) has the molecular formula C24H34N2O4 and a molecular weight of 414.55 g/mol. Its IUPAC name is 2-[1-hexanoyl-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-hexanoyl-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid
• PubChem CID: 75614651
• Molecular Formula: C24H34N2O4
• Molecular Weight: 414.55 g/mol
• Exact Mass: 414.25
• IUPAC Name: 2-[1-hexanoyl-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid
• SMILES: CCCCCC(=O)N1CCC(CC(=O)O)C(CC2=NCCc3cc(OC)ccc32)C1
• InChI: InChI=1S/C24H34N2O4/c1-3-4-5-6-23(27)26-12-10-17(15-24(28)29)19(16-26)14-22-21-8-7-20(30-2)13-18(21)9-11-25-22/h7-8,13,17,19H,3-6,9-12,14-16H2,1-2H3,(H,28,29)
• InChIKey: WZLRQXWQKKGPCT-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 79.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.55
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-hexanoyl-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid?

The IUPAC name of 2-[1-hexanoyl-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid (CID 75614651) is 2-[1-hexanoyl-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid.

What is the SMILES notation for 2-[1-hexanoyl-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid?

The canonical SMILES for 2-[1-hexanoyl-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid is CCCCCC(=O)N1CCC(CC(=O)O)C(CC2=NCCc3cc(OC)ccc32)C1.

What is the InChIKey of 2-[1-hexanoyl-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid?

The InChIKey is WZLRQXWQKKGPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O4/c1-3-4-5-6-23(27)26-12-10-17(15-24(28)29)19(16-26)14-22-21-8-7-20(30-2)13-18(21)9-11-25-22/h7-8,13,17,19H,3-6,9-12,14-16H2,1-2H3,(H,28,29).

What are the key properties of 2-[1-hexanoyl-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid?

2-[1-hexanoyl-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid has a molecular weight of 414.55 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-hexanoyl-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 75614651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).