[2-[4-(1-benzylpiperidin-4-yl)butylidene]-8-fluoro-1-oxo-3,4-dihydroacridin-9-yl]-tert-butylcarbamic acid

C34H40FN3O3 — CID 54317169

About [2-[4-(1-benzylpiperidin-4-yl)butylidene]-8-fluoro-1-oxo-3,4-dihydroacridin-9-yl]-tert-butylcarbamic acid

[2-[4-(1-benzylpiperidin-4-yl)butylidene]-8-fluoro-1-oxo-3,4-dihydroacridin-9-yl]-tert-butylcarbamic acid (PubChem CID 54317169) has the molecular formula C34H40FN3O3 and a molecular weight of 557.71 g/mol. Its IUPAC name is [2-[4-(1-benzylpiperidin-4-yl)butylidene]-8-fluoro-1-oxo-3,4-dihydroacridin-9-yl]-tert-butylcarbamic acid.

Molecular Properties

• Compound Name: [2-[4-(1-benzylpiperidin-4-yl)butylidene]-8-fluoro-1-oxo-3,4-dihydroacridin-9-yl]-tert-butylcarbamic acid
• PubChem CID: 54317169
• Molecular Formula: C34H40FN3O3
• Molecular Weight: 557.71 g/mol
• Exact Mass: 557.31
• IUPAC Name: [2-[4-(1-benzylpiperidin-4-yl)butylidene]-8-fluoro-1-oxo-3,4-dihydroacridin-9-yl]-tert-butylcarbamic acid
• SMILES: CC(C)(C)N(C(=O)O)c1c2c(nc3cccc(F)c13)CCC(=CCCCC1CCN(Cc3ccccc3)CC1)C2=O
• InChI: InChI=1S/C34H40FN3O3/c1-34(2,3)38(33(40)41)31-29-26(35)14-9-15-27(29)36-28-17-16-25(32(39)30(28)31)13-8-7-10-23-18-20-37(21-19-23)22-24-11-5-4-6-12-24/h4-6,9,11-15,23H,7-8,10,16-22H2,1-3H3,(H,40,41)
• InChIKey: SPAPHGMFCHWUJR-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 73.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.71
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[4-(1-benzylpiperidin-4-yl)butylidene]-8-fluoro-1-oxo-3,4-dihydroacridin-9-yl]-tert-butylcarbamic acid?

The IUPAC name of [2-[4-(1-benzylpiperidin-4-yl)butylidene]-8-fluoro-1-oxo-3,4-dihydroacridin-9-yl]-tert-butylcarbamic acid (CID 54317169) is [2-[4-(1-benzylpiperidin-4-yl)butylidene]-8-fluoro-1-oxo-3,4-dihydroacridin-9-yl]-tert-butylcarbamic acid.

What is the SMILES notation for [2-[4-(1-benzylpiperidin-4-yl)butylidene]-8-fluoro-1-oxo-3,4-dihydroacridin-9-yl]-tert-butylcarbamic acid?

The canonical SMILES for [2-[4-(1-benzylpiperidin-4-yl)butylidene]-8-fluoro-1-oxo-3,4-dihydroacridin-9-yl]-tert-butylcarbamic acid is CC(C)(C)N(C(=O)O)c1c2c(nc3cccc(F)c13)CCC(=CCCCC1CCN(Cc3ccccc3)CC1)C2=O.

What is the InChIKey of [2-[4-(1-benzylpiperidin-4-yl)butylidene]-8-fluoro-1-oxo-3,4-dihydroacridin-9-yl]-tert-butylcarbamic acid?

The InChIKey is SPAPHGMFCHWUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40FN3O3/c1-34(2,3)38(33(40)41)31-29-26(35)14-9-15-27(29)36-28-17-16-25(32(39)30(28)31)13-8-7-10-23-18-20-37(21-19-23)22-24-11-5-4-6-12-24/h4-6,9,11-15,23H,7-8,10,16-22H2,1-3H3,(H,40,41).

What are the key properties of [2-[4-(1-benzylpiperidin-4-yl)butylidene]-8-fluoro-1-oxo-3,4-dihydroacridin-9-yl]-tert-butylcarbamic acid?

[2-[4-(1-benzylpiperidin-4-yl)butylidene]-8-fluoro-1-oxo-3,4-dihydroacridin-9-yl]-tert-butylcarbamic acid has a molecular weight of 557.71 g/mol, XLogP of 7.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(1-benzylpiperidin-4-yl)butylidene]-8-fluoro-1-oxo-3,4-dihydroacridin-9-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 54317169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).