(1R)-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-2-(2-phenylethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide

C32H35FN4O3 — CID 86764878

About (1R)-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-2-(2-phenylethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide

(1R)-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-2-(2-phenylethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide (PubChem CID 86764878) has the molecular formula C32H35FN4O3 and a molecular weight of 542.66 g/mol. Its IUPAC name is (1R)-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-2-(2-phenylethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide.

Molecular Properties

• Compound Name: (1R)-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-2-(2-phenylethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide
• PubChem CID: 86764878
• Molecular Formula: C32H35FN4O3
• Molecular Weight: 542.66 g/mol
• Exact Mass: 542.27
• IUPAC Name: (1R)-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-2-(2-phenylethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide
• SMILES: COc1ccc2c3c([nH]c2c1)[C@H](CO)N(CCc1ccccc1)CC31CCN(C(=O)Nc2ccccc2F)CC1
• InChI: InChI=1S/C32H35FN4O3/c1-40-23-11-12-24-27(19-23)34-30-28(20-38)37(16-13-22-7-3-2-4-8-22)21-32(29(24)30)14-17-36(18-15-32)31(39)35-26-10-6-5-9-25(26)33/h2-12,19,28,34,38H,13-18,20-21H2,1H3,(H,35,39)/t28-/m0/s1
• InChIKey: RZJHIZJTYVTHMY-NDEPHWFRSA-N
• XLogP: 5.47
• TPSA: 80.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.66
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (1R)-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-2-(2-phenylethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide (CID 86764878) is (1R)-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-2-(2-phenylethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide.

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

The canonical SMILES for (1R)-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-2-(2-phenylethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide is COc1ccc2c3c([nH]c2c1)[C@H](CO)N(CCc1ccccc1)CC31CCN(C(=O)Nc2ccccc2F)CC1.

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

The InChIKey is RZJHIZJTYVTHMY-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H35FN4O3/c1-40-23-11-12-24-27(19-23)34-30-28(20-38)37(16-13-22-7-3-2-4-8-22)21-32(29(24)30)14-17-36(18-15-32)31(39)35-26-10-6-5-9-25(26)33/h2-12,19,28,34,38H,13-18,20-21H2,1H3,(H,35,39)/t28-/m0/s1.

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

(1R)-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-2-(2-phenylethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide has a molecular weight of 542.66 g/mol, XLogP of 5.47, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-2-(2-phenylethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide is sourced from PubChem (CID 86764878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).