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

C25H36N2O4 — CID 134787972

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

5-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]-5-oxopentanoic acid (PubChem CID 134787972) has the molecular formula C25H36N2O4 and a molecular weight of 428.57 g/mol. Its IUPAC name is 5-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]-5-oxopentanoic acid
• PubChem CID: 134787972
• Molecular Formula: C25H36N2O4
• Molecular Weight: 428.57 g/mol
• Exact Mass: 428.27
• IUPAC Name: 5-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]-5-oxopentanoic acid
• SMILES: O=C(O)CCCC(=O)N1Cc2ccccc2CC2(CCCCN2CC2CCOCC2)C1
• InChI: InChI=1S/C25H36N2O4/c28-23(8-5-9-24(29)30)26-18-22-7-2-1-6-21(22)16-25(19-26)12-3-4-13-27(25)17-20-10-14-31-15-11-20/h1-2,6-7,20H,3-5,8-19H2,(H,29,30)
• InChIKey: SDMDOBRWYGKIKZ-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.57
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 5-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]-5-oxopentanoic acid (CID 134787972) is 5-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]-5-oxopentanoic acid.

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

The canonical SMILES for 5-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]-5-oxopentanoic acid is O=C(O)CCCC(=O)N1Cc2ccccc2CC2(CCCCN2CC2CCOCC2)C1.

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

The InChIKey is SDMDOBRWYGKIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O4/c28-23(8-5-9-24(29)30)26-18-22-7-2-1-6-21(22)16-25(19-26)12-3-4-13-27(25)17-20-10-14-31-15-11-20/h1-2,6-7,20H,3-5,8-19H2,(H,29,30).

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

5-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]-5-oxopentanoic acid has a molecular weight of 428.57 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]-5-oxopentanoic acid is sourced from PubChem (CID 134787972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).