(10bR)-1'-benzyl-2-(furan-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]

C25H26N3O2+ — CID 6973154

About (10bR)-1'-benzyl-2-(furan-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]

(10bR)-1'-benzyl-2-(furan-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] (PubChem CID 6973154) has the molecular formula C25H26N3O2+ and a molecular weight of 400.50 g/mol. Its IUPAC name is (10bR)-1'-benzyl-2-(furan-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium].

Molecular Properties

• Compound Name: (10bR)-1'-benzyl-2-(furan-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
• PubChem CID: 6973154
• Molecular Formula: C25H26N3O2+
• Molecular Weight: 400.50 g/mol
• Exact Mass: 400.20
• IUPAC Name: (10bR)-1'-benzyl-2-(furan-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
• SMILES: c1ccc(C[NH+]2CCC3(CC2)Oc2ccccc2[C@H]2CC(c4ccco4)=NN23)cc1
• InChI: InChI=1S/C25H25N3O2/c1-2-7-19(8-3-1)18-27-14-12-25(13-15-27)28-22(20-9-4-5-10-23(20)30-25)17-21(26-28)24-11-6-16-29-24/h1-11,16,22H,12-15,17-18H2/p+1/t22-/m1/s1
• InChIKey: OJRRKHCYTNMAJL-JOCHJYFZSA-O
• XLogP: 3.40
• TPSA: 42.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.50
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (10bR)-1'-benzyl-2-(furan-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]?

The IUPAC name of (10bR)-1'-benzyl-2-(furan-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] (CID 6973154) is (10bR)-1'-benzyl-2-(furan-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium].

What is the SMILES notation for (10bR)-1'-benzyl-2-(furan-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]?

The canonical SMILES for (10bR)-1'-benzyl-2-(furan-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] is c1ccc(C[NH+]2CCC3(CC2)Oc2ccccc2[C@H]2CC(c4ccco4)=NN23)cc1.

What is the InChIKey of (10bR)-1'-benzyl-2-(furan-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]?

The InChIKey is OJRRKHCYTNMAJL-JOCHJYFZSA-O. The full InChI is InChI=1S/C25H25N3O2/c1-2-7-19(8-3-1)18-27-14-12-25(13-15-27)28-22(20-9-4-5-10-23(20)30-25)17-21(26-28)24-11-6-16-29-24/h1-11,16,22H,12-15,17-18H2/p+1/t22-/m1/s1.

What are the key properties of (10bR)-1'-benzyl-2-(furan-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]?

(10bR)-1'-benzyl-2-(furan-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] has a molecular weight of 400.50 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (10bR)-1'-benzyl-2-(furan-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] is sourced from PubChem (CID 6973154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).