cyclobutyl-[(1Z)-2-[(4-fluorophenyl)methyl]-1-(hydroxymethylidene)-7-methoxyspiro[3,9-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone

C29H32FN3O3 — CID 145314876

About cyclobutyl-[(1Z)-2-[(4-fluorophenyl)methyl]-1-(hydroxymethylidene)-7-methoxyspiro[3,9-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone

cyclobutyl-[(1Z)-2-[(4-fluorophenyl)methyl]-1-(hydroxymethylidene)-7-methoxyspiro[3,9-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone (PubChem CID 145314876) has the molecular formula C29H32FN3O3 and a molecular weight of 489.59 g/mol. Its IUPAC name is cyclobutyl-[(1Z)-2-[(4-fluorophenyl)methyl]-1-(hydroxymethylidene)-7-methoxyspiro[3,9-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone.

Molecular Properties

• Compound Name: cyclobutyl-[(1Z)-2-[(4-fluorophenyl)methyl]-1-(hydroxymethylidene)-7-methoxyspiro[3,9-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone
• PubChem CID: 145314876
• Molecular Formula: C29H32FN3O3
• Molecular Weight: 489.59 g/mol
• Exact Mass: 489.24
• IUPAC Name: cyclobutyl-[(1Z)-2-[(4-fluorophenyl)methyl]-1-(hydroxymethylidene)-7-methoxyspiro[3,9-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone
• SMILES: COc1ccc2c3c([nH]c2c1)/C(=C/O)N(Cc1ccc(F)cc1)CC31CCN(C(=O)C2CCC2)CC1
• InChI: InChI=1S/C29H32FN3O3/c1-36-22-9-10-23-24(15-22)31-27-25(17-34)33(16-19-5-7-21(30)8-6-19)18-29(26(23)27)11-13-32(14-12-29)28(35)20-3-2-4-20/h5-10,15,17,20,31,34H,2-4,11-14,16,18H2,1H3/b25-17-
• InChIKey: HWYVNMVSQVCDSR-UQQQWYQISA-N
• XLogP: 5.35
• TPSA: 68.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.59
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[(1Z)-2-[(4-fluorophenyl)methyl]-1-(hydroxymethylidene)-7-methoxyspiro[3,9-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone?

The IUPAC name of cyclobutyl-[(1Z)-2-[(4-fluorophenyl)methyl]-1-(hydroxymethylidene)-7-methoxyspiro[3,9-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone (CID 145314876) is cyclobutyl-[(1Z)-2-[(4-fluorophenyl)methyl]-1-(hydroxymethylidene)-7-methoxyspiro[3,9-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone.

What is the SMILES notation for cyclobutyl-[(1Z)-2-[(4-fluorophenyl)methyl]-1-(hydroxymethylidene)-7-methoxyspiro[3,9-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone?

The canonical SMILES for cyclobutyl-[(1Z)-2-[(4-fluorophenyl)methyl]-1-(hydroxymethylidene)-7-methoxyspiro[3,9-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone is COc1ccc2c3c([nH]c2c1)/C(=C/O)N(Cc1ccc(F)cc1)CC31CCN(C(=O)C2CCC2)CC1.

What is the InChIKey of cyclobutyl-[(1Z)-2-[(4-fluorophenyl)methyl]-1-(hydroxymethylidene)-7-methoxyspiro[3,9-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone?

The InChIKey is HWYVNMVSQVCDSR-UQQQWYQISA-N. The full InChI is InChI=1S/C29H32FN3O3/c1-36-22-9-10-23-24(15-22)31-27-25(17-34)33(16-19-5-7-21(30)8-6-19)18-29(26(23)27)11-13-32(14-12-29)28(35)20-3-2-4-20/h5-10,15,17,20,31,34H,2-4,11-14,16,18H2,1H3/b25-17-.

What are the key properties of cyclobutyl-[(1Z)-2-[(4-fluorophenyl)methyl]-1-(hydroxymethylidene)-7-methoxyspiro[3,9-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone?

cyclobutyl-[(1Z)-2-[(4-fluorophenyl)methyl]-1-(hydroxymethylidene)-7-methoxyspiro[3,9-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone has a molecular weight of 489.59 g/mol, XLogP of 5.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl-[(1Z)-2-[(4-fluorophenyl)methyl]-1-(hydroxymethylidene)-7-methoxyspiro[3,9-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone is sourced from PubChem (CID 145314876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).