cyclobutyl-[1'-(2-fluorobenzoyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-2H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanone

C29H32FN3O4 — CID 135382169

About cyclobutyl-[1'-(2-fluorobenzoyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-2H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanone

cyclobutyl-[1'-(2-fluorobenzoyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-2H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanone (PubChem CID 135382169) has the molecular formula C29H32FN3O4 and a molecular weight of 505.59 g/mol. Its IUPAC name is cyclobutyl-[1'-(2-fluorobenzoyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-2H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanone.

Molecular Properties

• Compound Name: cyclobutyl-[1'-(2-fluorobenzoyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-2H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanone
• PubChem CID: 135382169
• Molecular Formula: C29H32FN3O4
• Molecular Weight: 505.59 g/mol
• Exact Mass: 505.24
• IUPAC Name: cyclobutyl-[1'-(2-fluorobenzoyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-2H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanone
• SMILES: COc1ccc2c3c([nH]c2c1)C(CO)(C(=O)C1CCC1)NCC31CCN(C(=O)c2ccccc2F)CC1
• InChI: InChI=1S/C29H32FN3O4/c1-37-19-9-10-21-23(15-19)32-25-24(21)28(16-31-29(25,17-34)26(35)18-5-4-6-18)11-13-33(14-12-28)27(36)20-7-2-3-8-22(20)30/h2-3,7-10,15,18,31-32,34H,4-6,11-14,16-17H2,1H3
• InChIKey: HSEFWEGRNPUDRO-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 94.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.59
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[1'-(2-fluorobenzoyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-2H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanone?

The IUPAC name of cyclobutyl-[1'-(2-fluorobenzoyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-2H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanone (CID 135382169) is cyclobutyl-[1'-(2-fluorobenzoyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-2H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanone.

What is the SMILES notation for cyclobutyl-[1'-(2-fluorobenzoyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-2H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanone?

The canonical SMILES for cyclobutyl-[1'-(2-fluorobenzoyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-2H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanone is COc1ccc2c3c([nH]c2c1)C(CO)(C(=O)C1CCC1)NCC31CCN(C(=O)c2ccccc2F)CC1.

What is the InChIKey of cyclobutyl-[1'-(2-fluorobenzoyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-2H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanone?

The InChIKey is HSEFWEGRNPUDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O4/c1-37-19-9-10-21-23(15-19)32-25-24(21)28(16-31-29(25,17-34)26(35)18-5-4-6-18)11-13-33(14-12-28)27(36)20-7-2-3-8-22(20)30/h2-3,7-10,15,18,31-32,34H,4-6,11-14,16-17H2,1H3.

What are the key properties of cyclobutyl-[1'-(2-fluorobenzoyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-2H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanone?

cyclobutyl-[1'-(2-fluorobenzoyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-2H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanone has a molecular weight of 505.59 g/mol, XLogP of 3.65, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl-[1'-(2-fluorobenzoyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-2H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanone is sourced from PubChem (CID 135382169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).