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

C33H36N4O2 — CID 142475585

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

cyclobutyl-[1-(hydroxymethyl)-2-[(4-pyridin-2-ylphenyl)methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone (PubChem CID 142475585) has the molecular formula C33H36N4O2 and a molecular weight of 520.68 g/mol. Its IUPAC name is cyclobutyl-[1-(hydroxymethyl)-2-[(4-pyridin-2-ylphenyl)methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone.

Molecular Properties

• Compound Name: cyclobutyl-[1-(hydroxymethyl)-2-[(4-pyridin-2-ylphenyl)methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone
• PubChem CID: 142475585
• Molecular Formula: C33H36N4O2
• Molecular Weight: 520.68 g/mol
• Exact Mass: 520.28
• IUPAC Name: cyclobutyl-[1-(hydroxymethyl)-2-[(4-pyridin-2-ylphenyl)methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone
• SMILES: O=C(C1CCC1)N1CCC2(CC1)CN(Cc1ccc(-c3ccccn3)cc1)C(CO)c1[nH]c3ccccc3c12
• InChI: InChI=1S/C33H36N4O2/c38-21-29-31-30(26-8-1-2-10-28(26)35-31)33(15-18-36(19-16-33)32(39)25-6-5-7-25)22-37(29)20-23-11-13-24(14-12-23)27-9-3-4-17-34-27/h1-4,8-14,17,25,29,35,38H,5-7,15-16,18-22H2
• InChIKey: XJNIRZOMHGHPOO-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 72.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.68
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of cyclobutyl-[1-(hydroxymethyl)-2-[(4-pyridin-2-ylphenyl)methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone (CID 142475585) is cyclobutyl-[1-(hydroxymethyl)-2-[(4-pyridin-2-ylphenyl)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)-2-[(4-pyridin-2-ylphenyl)methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone?

The canonical SMILES for cyclobutyl-[1-(hydroxymethyl)-2-[(4-pyridin-2-ylphenyl)methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone is O=C(C1CCC1)N1CCC2(CC1)CN(Cc1ccc(-c3ccccn3)cc1)C(CO)c1[nH]c3ccccc3c12.

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

The InChIKey is XJNIRZOMHGHPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O2/c38-21-29-31-30(26-8-1-2-10-28(26)35-31)33(15-18-36(19-16-33)32(39)25-6-5-7-25)22-37(29)20-23-11-13-24(14-12-23)27-9-3-4-17-34-27/h1-4,8-14,17,25,29,35,38H,5-7,15-16,18-22H2.

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

cyclobutyl-[1-(hydroxymethyl)-2-[(4-pyridin-2-ylphenyl)methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone has a molecular weight of 520.68 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl-[1-(hydroxymethyl)-2-[(4-pyridin-2-ylphenyl)methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone is sourced from PubChem (CID 142475585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).