5-oxo-5-[1'-(2-phenylethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]pentanoic acid

C27H34N2O3 — CID 134787951

About 5-oxo-5-[1'-(2-phenylethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]pentanoic acid

5-oxo-5-[1'-(2-phenylethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]pentanoic acid (PubChem CID 134787951) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is 5-oxo-5-[1'-(2-phenylethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]pentanoic acid.

Molecular Properties

• Compound Name: 5-oxo-5-[1'-(2-phenylethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]pentanoic acid
• PubChem CID: 134787951
• Molecular Formula: C27H34N2O3
• Molecular Weight: 434.58 g/mol
• Exact Mass: 434.26
• IUPAC Name: 5-oxo-5-[1'-(2-phenylethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]pentanoic acid
• SMILES: O=C(O)CCCC(=O)N1Cc2ccccc2CC2(CCCCN2CCc2ccccc2)C1
• InChI: InChI=1S/C27H34N2O3/c30-25(13-8-14-26(31)32)28-20-24-12-5-4-11-23(24)19-27(21-28)16-6-7-17-29(27)18-15-22-9-2-1-3-10-22/h1-5,9-12H,6-8,13-21H2,(H,31,32)
• InChIKey: OYUVQPBAPKFDDW-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.58
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-oxo-5-[1'-(2-phenylethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]pentanoic acid?

The IUPAC name of 5-oxo-5-[1'-(2-phenylethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]pentanoic acid (CID 134787951) is 5-oxo-5-[1'-(2-phenylethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]pentanoic acid.

What is the SMILES notation for 5-oxo-5-[1'-(2-phenylethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]pentanoic acid?

The canonical SMILES for 5-oxo-5-[1'-(2-phenylethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]pentanoic acid is O=C(O)CCCC(=O)N1Cc2ccccc2CC2(CCCCN2CCc2ccccc2)C1.

What is the InChIKey of 5-oxo-5-[1'-(2-phenylethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]pentanoic acid?

The InChIKey is OYUVQPBAPKFDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O3/c30-25(13-8-14-26(31)32)28-20-24-12-5-4-11-23(24)19-27(21-28)16-6-7-17-29(27)18-15-22-9-2-1-3-10-22/h1-5,9-12H,6-8,13-21H2,(H,31,32).

What are the key properties of 5-oxo-5-[1'-(2-phenylethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]pentanoic acid?

5-oxo-5-[1'-(2-phenylethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]pentanoic acid has a molecular weight of 434.58 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-oxo-5-[1'-(2-phenylethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]pentanoic acid is sourced from PubChem (CID 134787951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).