ethyl (10bR)-7-ethoxy-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate

C26H31N3O5 — CID 41410105

IUPACethyl (10bR)-7-ethoxy-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)Oc1c(OCC)cccc1[C@H]1CC(c3ccc(OC)cc3)=NN12
InChIInChI=1S/C26H31N3O5/c1-4-32-23-8-6-7-20-22-17-21(18-9-11-19(31-3)12-10-18)27-29(22)26(34-24(20)23)13-15-28(16-14-26)25(30)33-5-2/h6-12,22H,4-5,13-17H2,1-3H3/t22-/m1/s1
InChIKeyVSLFSVCXGGNHDA-JOCHJYFZSA-N
MW465.55 g/mol
LogP4.59
Rot. Bonds5

About ethyl (10bR)-7-ethoxy-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate

ethyl (10bR)-7-ethoxy-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate (PubChem CID 41410105) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is ethyl (10bR)-7-ethoxy-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nameethyl (10bR)-7-ethoxy-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate
PubChem CID41410105
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Nameethyl (10bR)-7-ethoxy-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)Oc1c(OCC)cccc1[C@H]1CC(c3ccc(OC)cc3)=NN12
InChIInChI=1S/C26H31N3O5/c1-4-32-23-8-6-7-20-22-17-21(18-9-11-19(31-3)12-10-18)27-29(22)26(34-24(20)23)13-15-28(16-14-26)25(30)33-5-2/h6-12,22H,4-5,13-17H2,1-3H3/t22-/m1/s1
InChIKeyVSLFSVCXGGNHDA-JOCHJYFZSA-N
XLogP4.59
TPSA72.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(10bS)-2-(4-ethoxyphenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
CID 41410117
1-(7-ethoxy-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl)ethanone
CID 5104865
1-[2-(3,4-dimethylphenyl)-7-ethoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
CID 18584903
1-[(10bS)-7-methoxy-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
CID 7441374
3-(7-ethoxy-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl)phenol
CID 18584889
3-[(10bR)-7-ethoxy-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol
CID 41410261
1-[(10bS)-2-(2,4-dimethoxyphenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
CID 41039970
(10bS)-7-methoxy-2-(4-methylphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 7448130
(10bS)-2-(1,3-benzodioxol-5-yl)-7-ethoxy-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 41410142
(10bR)-2-(4-fluorophenyl)-7-methoxy-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 1177491
1-[(10bR)-7-methoxy-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
CID 7440848
1-[2-(4-methoxyphenyl)-9-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
CID 4687395

Frequently Asked Questions

What is the IUPAC name of ethyl (10bR)-7-ethoxy-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate?
The IUPAC name of ethyl (10bR)-7-ethoxy-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate (CID 41410105) is ethyl (10bR)-7-ethoxy-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for ethyl (10bR)-7-ethoxy-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate?
The canonical SMILES for ethyl (10bR)-7-ethoxy-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate is CCOC(=O)N1CCC2(CC1)Oc1c(OCC)cccc1[C@H]1CC(c3ccc(OC)cc3)=NN12.
What is the InChIKey of ethyl (10bR)-7-ethoxy-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate?
The InChIKey is VSLFSVCXGGNHDA-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-4-32-23-8-6-7-20-22-17-21(18-9-11-19(31-3)12-10-18)27-29(22)26(34-24(20)23)13-15-28(16-14-26)25(30)33-5-2/h6-12,22H,4-5,13-17H2,1-3H3/t22-/m1/s1.
What are the key properties of ethyl (10bR)-7-ethoxy-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate?
ethyl (10bR)-7-ethoxy-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate has a molecular weight of 465.55 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (10bR)-7-ethoxy-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 41410105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).