8'-benzyl-2-(1-methylindol-3-yl)spiro[4H-1,3-oxazole-5,3'-8-azabicyclo[3.2.1]octane];dihydrochloride

C25H29Cl2N3O — CID 70373491

About 8'-benzyl-2-(1-methylindol-3-yl)spiro[4H-1,3-oxazole-5,3'-8-azabicyclo[3.2.1]octane];dihydrochloride

8'-benzyl-2-(1-methylindol-3-yl)spiro[4H-1,3-oxazole-5,3'-8-azabicyclo[3.2.1]octane];dihydrochloride (PubChem CID 70373491) has the molecular formula C25H29Cl2N3O and a molecular weight of 458.43 g/mol. Its IUPAC name is 8'-benzyl-2-(1-methylindol-3-yl)spiro[4H-1,3-oxazole-5,3'-8-azabicyclo[3.2.1]octane];dihydrochloride.

Molecular Properties

• Compound Name: 8'-benzyl-2-(1-methylindol-3-yl)spiro[4H-1,3-oxazole-5,3'-8-azabicyclo[3.2.1]octane];dihydrochloride
• PubChem CID: 70373491
• Molecular Formula: C25H29Cl2N3O
• Molecular Weight: 458.43 g/mol
• Exact Mass: 457.17
• IUPAC Name: 8'-benzyl-2-(1-methylindol-3-yl)spiro[4H-1,3-oxazole-5,3'-8-azabicyclo[3.2.1]octane];dihydrochloride
• SMILES: Cl.Cl.Cn1cc(C2=NCC3(CC4CCC(C3)N4Cc3ccccc3)O2)c2ccccc21
• InChI: InChI=1S/C25H27N3O.2ClH/c1-27-16-22(21-9-5-6-10-23(21)27)24-26-17-25(29-24)13-19-11-12-20(14-25)28(19)15-18-7-3-2-4-8-18;;/h2-10,16,19-20H,11-15,17H2,1H3;2*1H
• InChIKey: HBUDNMYWIASCJH-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 29.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.43
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 8'-benzyl-2-(1-methylindol-3-yl)spiro[4H-1,3-oxazole-5,3'-8-azabicyclo[3.2.1]octane];dihydrochloride?

The IUPAC name of 8'-benzyl-2-(1-methylindol-3-yl)spiro[4H-1,3-oxazole-5,3'-8-azabicyclo[3.2.1]octane];dihydrochloride (CID 70373491) is 8'-benzyl-2-(1-methylindol-3-yl)spiro[4H-1,3-oxazole-5,3'-8-azabicyclo[3.2.1]octane];dihydrochloride.

What is the SMILES notation for 8'-benzyl-2-(1-methylindol-3-yl)spiro[4H-1,3-oxazole-5,3'-8-azabicyclo[3.2.1]octane];dihydrochloride?

The canonical SMILES for 8'-benzyl-2-(1-methylindol-3-yl)spiro[4H-1,3-oxazole-5,3'-8-azabicyclo[3.2.1]octane];dihydrochloride is Cl.Cl.Cn1cc(C2=NCC3(CC4CCC(C3)N4Cc3ccccc3)O2)c2ccccc21.

What is the InChIKey of 8'-benzyl-2-(1-methylindol-3-yl)spiro[4H-1,3-oxazole-5,3'-8-azabicyclo[3.2.1]octane];dihydrochloride?

The InChIKey is HBUDNMYWIASCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O.2ClH/c1-27-16-22(21-9-5-6-10-23(21)27)24-26-17-25(29-24)13-19-11-12-20(14-25)28(19)15-18-7-3-2-4-8-18;;/h2-10,16,19-20H,11-15,17H2,1H3;2*1H.

What are the key properties of 8'-benzyl-2-(1-methylindol-3-yl)spiro[4H-1,3-oxazole-5,3'-8-azabicyclo[3.2.1]octane];dihydrochloride?

8'-benzyl-2-(1-methylindol-3-yl)spiro[4H-1,3-oxazole-5,3'-8-azabicyclo[3.2.1]octane];dihydrochloride has a molecular weight of 458.43 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8'-benzyl-2-(1-methylindol-3-yl)spiro[4H-1,3-oxazole-5,3'-8-azabicyclo[3.2.1]octane];dihydrochloride is sourced from PubChem (CID 70373491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).