N-[[1'-(cyclobutanecarbonyl)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-7-yl]methyl]-N-methylacetamide

C32H39FN4O3 — CID 142475596

About N-[[1'-(cyclobutanecarbonyl)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-7-yl]methyl]-N-methylacetamide

N-[[1'-(cyclobutanecarbonyl)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-7-yl]methyl]-N-methylacetamide (PubChem CID 142475596) has the molecular formula C32H39FN4O3 and a molecular weight of 546.69 g/mol. Its IUPAC name is N-[[1'-(cyclobutanecarbonyl)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-7-yl]methyl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[[1'-(cyclobutanecarbonyl)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-7-yl]methyl]-N-methylacetamide
• PubChem CID: 142475596
• Molecular Formula: C32H39FN4O3
• Molecular Weight: 546.69 g/mol
• Exact Mass: 546.30
• IUPAC Name: N-[[1'-(cyclobutanecarbonyl)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-7-yl]methyl]-N-methylacetamide
• SMILES: CC(=O)N(C)Cc1ccc2c3c([nH]c2c1)C(CO)N(Cc1ccccc1F)CC31CCN(C(=O)C2CCC2)CC1
• InChI: InChI=1S/C32H39FN4O3/c1-21(39)35(2)17-22-10-11-25-27(16-22)34-30-28(19-38)37(18-24-6-3-4-9-26(24)33)20-32(29(25)30)12-14-36(15-13-32)31(40)23-7-5-8-23/h3-4,6,9-11,16,23,28,34,38H,5,7-8,12-15,17-20H2,1-2H3
• InChIKey: BBFKCEGRTWXSSY-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 79.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.69
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[[1'-(cyclobutanecarbonyl)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-7-yl]methyl]-N-methylacetamide (CID 142475596) is N-[[1'-(cyclobutanecarbonyl)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-7-yl]methyl]-N-methylacetamide.

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

The canonical SMILES for N-[[1'-(cyclobutanecarbonyl)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-7-yl]methyl]-N-methylacetamide is CC(=O)N(C)Cc1ccc2c3c([nH]c2c1)C(CO)N(Cc1ccccc1F)CC31CCN(C(=O)C2CCC2)CC1.

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

The InChIKey is BBFKCEGRTWXSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN4O3/c1-21(39)35(2)17-22-10-11-25-27(16-22)34-30-28(19-38)37(18-24-6-3-4-9-26(24)33)20-32(29(25)30)12-14-36(15-13-32)31(40)23-7-5-8-23/h3-4,6,9-11,16,23,28,34,38H,5,7-8,12-15,17-20H2,1-2H3.

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

N-[[1'-(cyclobutanecarbonyl)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-7-yl]methyl]-N-methylacetamide has a molecular weight of 546.69 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1'-(cyclobutanecarbonyl)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-7-yl]methyl]-N-methylacetamide is sourced from PubChem (CID 142475596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).