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

C31H37FN4O3 — CID 142475575

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

1'-(cyclobutanecarbonyl)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-N,N-dimethylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-7-carboxamide (PubChem CID 142475575) has the molecular formula C31H37FN4O3 and a molecular weight of 532.66 g/mol. Its IUPAC name is 1'-(cyclobutanecarbonyl)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-N,N-dimethylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-7-carboxamide.

Molecular Properties

• Compound Name: 1'-(cyclobutanecarbonyl)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-N,N-dimethylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-7-carboxamide
• PubChem CID: 142475575
• Molecular Formula: C31H37FN4O3
• Molecular Weight: 532.66 g/mol
• Exact Mass: 532.28
• IUPAC Name: 1'-(cyclobutanecarbonyl)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-N,N-dimethylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-7-carboxamide
• SMILES: CN(C)C(=O)c1ccc2c3c([nH]c2c1)C(CO)N(Cc1ccccc1F)CC31CCN(C(=O)C2CCC2)CC1
• InChI: InChI=1S/C31H37FN4O3/c1-34(2)29(38)21-10-11-23-25(16-21)33-28-26(18-37)36(17-22-6-3-4-9-24(22)32)19-31(27(23)28)12-14-35(15-13-31)30(39)20-7-5-8-20/h3-4,6,9-11,16,20,26,33,37H,5,7-8,12-15,17-19H2,1-2H3
• InChIKey: ATRCJQUDLOCVAN-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 79.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.66
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1'-(cyclobutanecarbonyl)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-N,N-dimethylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-7-carboxamide (CID 142475575) is 1'-(cyclobutanecarbonyl)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-N,N-dimethylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-7-carboxamide.

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

The canonical SMILES for 1'-(cyclobutanecarbonyl)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-N,N-dimethylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-7-carboxamide is CN(C)C(=O)c1ccc2c3c([nH]c2c1)C(CO)N(Cc1ccccc1F)CC31CCN(C(=O)C2CCC2)CC1.

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

The InChIKey is ATRCJQUDLOCVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN4O3/c1-34(2)29(38)21-10-11-23-25(16-21)33-28-26(18-37)36(17-22-6-3-4-9-24(22)32)19-31(27(23)28)12-14-35(15-13-31)30(39)20-7-5-8-20/h3-4,6,9-11,16,20,26,33,37H,5,7-8,12-15,17-19H2,1-2H3.

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

1'-(cyclobutanecarbonyl)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-N,N-dimethylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-7-carboxamide has a molecular weight of 532.66 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(cyclobutanecarbonyl)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-N,N-dimethylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-7-carboxamide is sourced from PubChem (CID 142475575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).