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

C29H32FN3O4 — CID 135382849

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

cyclobutyl-[2-(2-fluorobenzoyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanone (PubChem CID 135382849) has the molecular formula C29H32FN3O4 and a molecular weight of 505.59 g/mol. Its IUPAC name is cyclobutyl-[2-(2-fluorobenzoyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanone.

Molecular Properties

• Compound Name: cyclobutyl-[2-(2-fluorobenzoyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanone
• PubChem CID: 135382849
• Molecular Formula: C29H32FN3O4
• Molecular Weight: 505.59 g/mol
• Exact Mass: 505.24
• IUPAC Name: cyclobutyl-[2-(2-fluorobenzoyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanone
• SMILES: COc1ccc2c3c([nH]c2c1)C(CO)(C(=O)C1CCC1)N(C(=O)c1ccccc1F)CC31CCNCC1
• InChI: InChI=1S/C29H32FN3O4/c1-37-19-9-10-21-23(15-19)32-25-24(21)28(11-13-31-14-12-28)16-33(27(36)20-7-2-3-8-22(20)30)29(25,17-34)26(35)18-5-4-6-18/h2-3,7-10,15,18,31-32,34H,4-6,11-14,16-17H2,1H3
• InChIKey: NUSRNBOUFDMTRO-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-[2-(2-fluorobenzoyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanone?

The IUPAC name of cyclobutyl-[2-(2-fluorobenzoyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanone (CID 135382849) is cyclobutyl-[2-(2-fluorobenzoyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanone.

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

The canonical SMILES for cyclobutyl-[2-(2-fluorobenzoyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanone is COc1ccc2c3c([nH]c2c1)C(CO)(C(=O)C1CCC1)N(C(=O)c1ccccc1F)CC31CCNCC1.

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

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

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

cyclobutyl-[2-(2-fluorobenzoyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydropyrido[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-[2-(2-fluorobenzoyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanone is sourced from PubChem (CID 135382849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).