ethyl (10bR)-9-chloro-2-(4-hydroxy-3-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate

C24H26ClN3O5 — CID 135901238

About ethyl (10bR)-9-chloro-2-(4-hydroxy-3-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate

ethyl (10bR)-9-chloro-2-(4-hydroxy-3-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate (PubChem CID 135901238) has the molecular formula C24H26ClN3O5 and a molecular weight of 471.94 g/mol. Its IUPAC name is ethyl (10bR)-9-chloro-2-(4-hydroxy-3-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate.

Molecular Properties

• Compound Name: ethyl (10bR)-9-chloro-2-(4-hydroxy-3-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate
• PubChem CID: 135901238
• Molecular Formula: C24H26ClN3O5
• Molecular Weight: 471.94 g/mol
• Exact Mass: 471.16
• IUPAC Name: ethyl (10bR)-9-chloro-2-(4-hydroxy-3-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate
• SMILES: CCOC(=O)N1CCC2(CC1)Oc1ccc(Cl)cc1[C@H]1CC(c3ccc(O)c(OC)c3)=NN12
• InChI: InChI=1S/C24H26ClN3O5/c1-3-32-23(30)27-10-8-24(9-11-27)28-19(17-13-16(25)5-7-21(17)33-24)14-18(26-28)15-4-6-20(29)22(12-15)31-2/h4-7,12-13,19,29H,3,8-11,14H2,1-2H3/t19-/m1/s1
• InChIKey: QGZFYLILAIXYQL-LJQANCHMSA-N
• XLogP: 4.55
• TPSA: 83.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.94
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (10bR)-9-chloro-2-(4-hydroxy-3-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate?

The IUPAC name of ethyl (10bR)-9-chloro-2-(4-hydroxy-3-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate (CID 135901238) is ethyl (10bR)-9-chloro-2-(4-hydroxy-3-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate.

What is the SMILES notation for ethyl (10bR)-9-chloro-2-(4-hydroxy-3-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate?

The canonical SMILES for ethyl (10bR)-9-chloro-2-(4-hydroxy-3-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate is CCOC(=O)N1CCC2(CC1)Oc1ccc(Cl)cc1[C@H]1CC(c3ccc(O)c(OC)c3)=NN12.

What is the InChIKey of ethyl (10bR)-9-chloro-2-(4-hydroxy-3-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate?

The InChIKey is QGZFYLILAIXYQL-LJQANCHMSA-N. The full InChI is InChI=1S/C24H26ClN3O5/c1-3-32-23(30)27-10-8-24(9-11-27)28-19(17-13-16(25)5-7-21(17)33-24)14-18(26-28)15-4-6-20(29)22(12-15)31-2/h4-7,12-13,19,29H,3,8-11,14H2,1-2H3/t19-/m1/s1.

What are the key properties of ethyl (10bR)-9-chloro-2-(4-hydroxy-3-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate?

ethyl (10bR)-9-chloro-2-(4-hydroxy-3-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate has a molecular weight of 471.94 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (10bR)-9-chloro-2-(4-hydroxy-3-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 135901238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).