5-[1'-(cyclohexylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]-5-oxopentanoic acid

C26H38N2O3 — CID 134787468

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

5-[1'-(cyclohexylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]-5-oxopentanoic acid (PubChem CID 134787468) has the molecular formula C26H38N2O3 and a molecular weight of 426.60 g/mol. Its IUPAC name is 5-[1'-(cyclohexylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[1'-(cyclohexylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]-5-oxopentanoic acid
• PubChem CID: 134787468
• Molecular Formula: C26H38N2O3
• Molecular Weight: 426.60 g/mol
• Exact Mass: 426.29
• IUPAC Name: 5-[1'-(cyclohexylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]-5-oxopentanoic acid
• SMILES: O=C(O)CCCC(=O)N1Cc2ccccc2CC2(CCCN(CC3CCCCC3)C2)C1
• InChI: InChI=1S/C26H38N2O3/c29-24(12-6-13-25(30)31)28-18-23-11-5-4-10-22(23)16-26(20-28)14-7-15-27(19-26)17-21-8-2-1-3-9-21/h4-5,10-11,21H,1-3,6-9,12-20H2,(H,30,31)
• InChIKey: AALICZAYKJOQGU-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.60
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 5-[1'-(cyclohexylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]-5-oxopentanoic acid (CID 134787468) is 5-[1'-(cyclohexylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]-5-oxopentanoic acid.

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

The canonical SMILES for 5-[1'-(cyclohexylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]-5-oxopentanoic acid is O=C(O)CCCC(=O)N1Cc2ccccc2CC2(CCCN(CC3CCCCC3)C2)C1.

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

The InChIKey is AALICZAYKJOQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O3/c29-24(12-6-13-25(30)31)28-18-23-11-5-4-10-22(23)16-26(20-28)14-7-15-27(19-26)17-21-8-2-1-3-9-21/h4-5,10-11,21H,1-3,6-9,12-20H2,(H,30,31).

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

5-[1'-(cyclohexylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]-5-oxopentanoic acid has a molecular weight of 426.60 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1'-(cyclohexylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]-5-oxopentanoic acid is sourced from PubChem (CID 134787468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).