1-[4-[[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methyl]piperidin-1-yl]ethanone

C32H41FN4O3 — CID 142475511

About 1-[4-[[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methyl]piperidin-1-yl]ethanone

1-[4-[[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methyl]piperidin-1-yl]ethanone (PubChem CID 142475511) has the molecular formula C32H41FN4O3 and a molecular weight of 548.70 g/mol. Its IUPAC name is 1-[4-[[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methyl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methyl]piperidin-1-yl]ethanone
• PubChem CID: 142475511
• Molecular Formula: C32H41FN4O3
• Molecular Weight: 548.70 g/mol
• Exact Mass: 548.32
• IUPAC Name: 1-[4-[[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methyl]piperidin-1-yl]ethanone
• SMILES: COc1ccc2c3c([nH]c2c1)C(CO)N(Cc1ccccc1F)CC31CCN(CC2CCN(C(C)=O)CC2)CC1
• InChI: InChI=1S/C32H41FN4O3/c1-22(39)36-13-9-23(10-14-36)18-35-15-11-32(12-16-35)21-37(19-24-5-3-4-6-27(24)33)29(20-38)31-30(32)26-8-7-25(40-2)17-28(26)34-31/h3-8,17,23,29,34,38H,9-16,18-21H2,1-2H3
• InChIKey: IIRGSAIVYLCORK-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 72.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.70
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[4-[[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methyl]piperidin-1-yl]ethanone (CID 142475511) is 1-[4-[[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methyl]piperidin-1-yl]ethanone.

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

The canonical SMILES for 1-[4-[[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methyl]piperidin-1-yl]ethanone is COc1ccc2c3c([nH]c2c1)C(CO)N(Cc1ccccc1F)CC31CCN(CC2CCN(C(C)=O)CC2)CC1.

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

The InChIKey is IIRGSAIVYLCORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41FN4O3/c1-22(39)36-13-9-23(10-14-36)18-35-15-11-32(12-16-35)21-37(19-24-5-3-4-6-27(24)33)29(20-38)31-30(32)26-8-7-25(40-2)17-28(26)34-31/h3-8,17,23,29,34,38H,9-16,18-21H2,1-2H3.

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

1-[4-[[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methyl]piperidin-1-yl]ethanone has a molecular weight of 548.70 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 142475511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).