ethyl (10bS)-2-(2,5-dihydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate

C23H25N3O5 — CID 135901227

IUPACethyl (10bS)-2-(2,5-dihydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3cc(O)ccc3O)=NN12
InChIInChI=1S/C23H25N3O5/c1-2-30-22(29)25-11-9-23(10-12-25)26-19(16-5-3-4-6-21(16)31-23)14-18(24-26)17-13-15(27)7-8-20(17)28/h3-8,13,19,27-28H,2,9-12,14H2,1H3/t19-/m0/s1
InChIKeySAZOLDWCMNVBCN-IBGZPJMESA-N
MW423.47 g/mol
LogP3.59
Rot. Bonds2

About ethyl (10bS)-2-(2,5-dihydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate

ethyl (10bS)-2-(2,5-dihydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate (PubChem CID 135901227) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is ethyl (10bS)-2-(2,5-dihydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nameethyl (10bS)-2-(2,5-dihydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate
PubChem CID135901227
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Nameethyl (10bS)-2-(2,5-dihydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3cc(O)ccc3O)=NN12
InChIInChI=1S/C23H25N3O5/c1-2-30-22(29)25-11-9-23(10-12-25)26-19(16-5-3-4-6-21(16)31-23)14-18(24-26)17-13-15(27)7-8-20(17)28/h3-8,13,19,27-28H,2,9-12,14H2,1H3/t19-/m0/s1
InChIKeySAZOLDWCMNVBCN-IBGZPJMESA-N
XLogP3.59
TPSA94.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

ethyl 9-chloro-2-(2-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate
CID 135656478
ethyl 9-bromo-2-(4-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate
CID 135760387
ethyl (10bS)-9-chloro-2-(4-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate
CID 135901213
ethyl 9-chloro-2-(4-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate
CID 135760384
ethyl (10bR)-9-chloro-2-(3-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate
CID 41409971
2-[(10bR)-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol
CID 135901148
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
1-(2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl)ethanone
CID 3762157
tert-butyl (10bR)-2-(4-bromophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate
CID 175663526
4-[(10bS)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-2-methoxyphenol
CID 135701448
(10bS)-2-(2,5-dimethylphenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 1417027
(10bS)-2-(2,4-dichlorophenyl)-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 7493915

Frequently Asked Questions

What is the IUPAC name of ethyl (10bS)-2-(2,5-dihydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate?
The IUPAC name of ethyl (10bS)-2-(2,5-dihydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate (CID 135901227) is ethyl (10bS)-2-(2,5-dihydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for ethyl (10bS)-2-(2,5-dihydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate?
The canonical SMILES for ethyl (10bS)-2-(2,5-dihydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate is CCOC(=O)N1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3cc(O)ccc3O)=NN12.
What is the InChIKey of ethyl (10bS)-2-(2,5-dihydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate?
The InChIKey is SAZOLDWCMNVBCN-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25N3O5/c1-2-30-22(29)25-11-9-23(10-12-25)26-19(16-5-3-4-6-21(16)31-23)14-18(24-26)17-13-15(27)7-8-20(17)28/h3-8,13,19,27-28H,2,9-12,14H2,1H3/t19-/m0/s1.
What are the key properties of ethyl (10bS)-2-(2,5-dihydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate?
ethyl (10bS)-2-(2,5-dihydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate has a molecular weight of 423.47 g/mol, XLogP of 3.59, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (10bS)-2-(2,5-dihydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 135901227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).