cyclobutyl-[1-(hydroxymethyl)-7-methoxy-2-[[4-(2-methoxyethoxy)phenyl]methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone

C32H41N3O5 — CID 142450397

About cyclobutyl-[1-(hydroxymethyl)-7-methoxy-2-[[4-(2-methoxyethoxy)phenyl]methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone

cyclobutyl-[1-(hydroxymethyl)-7-methoxy-2-[[4-(2-methoxyethoxy)phenyl]methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone (PubChem CID 142450397) has the molecular formula C32H41N3O5 and a molecular weight of 547.70 g/mol. Its IUPAC name is cyclobutyl-[1-(hydroxymethyl)-7-methoxy-2-[[4-(2-methoxyethoxy)phenyl]methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone.

Molecular Properties

• Compound Name: cyclobutyl-[1-(hydroxymethyl)-7-methoxy-2-[[4-(2-methoxyethoxy)phenyl]methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone
• PubChem CID: 142450397
• Molecular Formula: C32H41N3O5
• Molecular Weight: 547.70 g/mol
• Exact Mass: 547.30
• IUPAC Name: cyclobutyl-[1-(hydroxymethyl)-7-methoxy-2-[[4-(2-methoxyethoxy)phenyl]methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone
• SMILES: COCCOc1ccc(CN2CC3(CCN(C(=O)C4CCC4)CC3)c3c([nH]c4cc(OC)ccc34)C2CO)cc1
• InChI: InChI=1S/C32H41N3O5/c1-38-16-17-40-24-8-6-22(7-9-24)19-35-21-32(12-14-34(15-13-32)31(37)23-4-3-5-23)29-26-11-10-25(39-2)18-27(26)33-30(29)28(35)20-36/h6-11,18,23,28,33,36H,3-5,12-17,19-21H2,1-2H3
• InChIKey: RXYQNMLRLBYLFL-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 87.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.70
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of cyclobutyl-[1-(hydroxymethyl)-7-methoxy-2-[[4-(2-methoxyethoxy)phenyl]methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone (CID 142450397) is cyclobutyl-[1-(hydroxymethyl)-7-methoxy-2-[[4-(2-methoxyethoxy)phenyl]methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone.

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

The canonical SMILES for cyclobutyl-[1-(hydroxymethyl)-7-methoxy-2-[[4-(2-methoxyethoxy)phenyl]methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone is COCCOc1ccc(CN2CC3(CCN(C(=O)C4CCC4)CC3)c3c([nH]c4cc(OC)ccc34)C2CO)cc1.

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

The InChIKey is RXYQNMLRLBYLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O5/c1-38-16-17-40-24-8-6-22(7-9-24)19-35-21-32(12-14-34(15-13-32)31(37)23-4-3-5-23)29-26-11-10-25(39-2)18-27(26)33-30(29)28(35)20-36/h6-11,18,23,28,33,36H,3-5,12-17,19-21H2,1-2H3.

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

cyclobutyl-[1-(hydroxymethyl)-7-methoxy-2-[[4-(2-methoxyethoxy)phenyl]methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone has a molecular weight of 547.70 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl-[1-(hydroxymethyl)-7-methoxy-2-[[4-(2-methoxyethoxy)phenyl]methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone is sourced from PubChem (CID 142450397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).