1'-benzyl-7-methoxy-2-(5-methylfuran-2-yl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]

C27H29N3O3 — CID 4290404

About 1'-benzyl-7-methoxy-2-(5-methylfuran-2-yl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]

1'-benzyl-7-methoxy-2-(5-methylfuran-2-yl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (PubChem CID 4290404) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 1'-benzyl-7-methoxy-2-(5-methylfuran-2-yl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].

Molecular Properties

• Compound Name: 1'-benzyl-7-methoxy-2-(5-methylfuran-2-yl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
• PubChem CID: 4290404
• Molecular Formula: C27H29N3O3
• Molecular Weight: 443.55 g/mol
• Exact Mass: 443.22
• IUPAC Name: 1'-benzyl-7-methoxy-2-(5-methylfuran-2-yl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
• SMILES: COc1cccc2c1OC1(CCN(Cc3ccccc3)CC1)N1NC(c3ccc(C)o3)=CC21
• InChI: InChI=1S/C27H29N3O3/c1-19-11-12-24(32-19)22-17-23-21-9-6-10-25(31-2)26(21)33-27(30(23)28-22)13-15-29(16-14-27)18-20-7-4-3-5-8-20/h3-12,17,23,28H,13-16,18H2,1-2H3
• InChIKey: PRIXJIKRDXRJBC-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 50.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.55
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1'-benzyl-7-methoxy-2-(5-methylfuran-2-yl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?

The IUPAC name of 1'-benzyl-7-methoxy-2-(5-methylfuran-2-yl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (CID 4290404) is 1'-benzyl-7-methoxy-2-(5-methylfuran-2-yl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].

What is the SMILES notation for 1'-benzyl-7-methoxy-2-(5-methylfuran-2-yl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?

The canonical SMILES for 1'-benzyl-7-methoxy-2-(5-methylfuran-2-yl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is COc1cccc2c1OC1(CCN(Cc3ccccc3)CC1)N1NC(c3ccc(C)o3)=CC21.

What is the InChIKey of 1'-benzyl-7-methoxy-2-(5-methylfuran-2-yl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?

The InChIKey is PRIXJIKRDXRJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-19-11-12-24(32-19)22-17-23-21-9-6-10-25(31-2)26(21)33-27(30(23)28-22)13-15-29(16-14-27)18-20-7-4-3-5-8-20/h3-12,17,23,28H,13-16,18H2,1-2H3.

What are the key properties of 1'-benzyl-7-methoxy-2-(5-methylfuran-2-yl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?

1'-benzyl-7-methoxy-2-(5-methylfuran-2-yl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] has a molecular weight of 443.55 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-benzyl-7-methoxy-2-(5-methylfuran-2-yl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is sourced from PubChem (CID 4290404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).