3-[(10bR)-7-ethoxy-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol

C24H29N3O3 — CID 41410261

IUPAC3-[(10bR)-7-ethoxy-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol
SMILESCCOc1cccc2c1OC1(CCN(CC)CC1)N1N=C(c3cccc(O)c3)C[C@H]21
InChIInChI=1S/C24H29N3O3/c1-3-26-13-11-24(12-14-26)27-21(16-20(25-27)17-7-5-8-18(28)15-17)19-9-6-10-22(29-4-2)23(19)30-24/h5-10,15,21,28H,3-4,11-14,16H2,1-2H3/t21-/m1/s1
InChIKeyAIXGBBZVNOKDHN-OAQYLSRUSA-N
MW407.51 g/mol
LogP4.15
Rot. Bonds4

About 3-[(10bR)-7-ethoxy-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol

3-[(10bR)-7-ethoxy-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol (PubChem CID 41410261) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 3-[(10bR)-7-ethoxy-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol.

Molecular Properties

Compound Name3-[(10bR)-7-ethoxy-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol
PubChem CID41410261
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name3-[(10bR)-7-ethoxy-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol
SMILESCCOc1cccc2c1OC1(CCN(CC)CC1)N1N=C(c3cccc(O)c3)C[C@H]21
InChIInChI=1S/C24H29N3O3/c1-3-26-13-11-24(12-14-26)27-21(16-20(25-27)17-7-5-8-18(28)15-17)19-9-6-10-22(29-4-2)23(19)30-24/h5-10,15,21,28H,3-4,11-14,16H2,1-2H3/t21-/m1/s1
InChIKeyAIXGBBZVNOKDHN-OAQYLSRUSA-N
XLogP4.15
TPSA57.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(7-ethoxy-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl)phenol
CID 18584889
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
(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-(2,3-dihydro-1,4-benzodioxin-6-yl)-1'-ethyl-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 41079696
2-[(10bS)-1'-ethyl-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol
CID 135901241
2-[(10bS)-1'-ethyl-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-4-methylphenol
CID 135901257
ethyl (10bR)-7-ethoxy-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate
CID 41410105
1-[(10bS)-2-(4-ethoxyphenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
CID 41410117
3-[(5S,10bR)-7-ethoxy-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 51474632
3-[7-ethoxy-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 18585252
ethyl (10bR)-9-chloro-2-(3-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate
CID 41409971

Frequently Asked Questions

What is the IUPAC name of 3-[(10bR)-7-ethoxy-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol?
The IUPAC name of 3-[(10bR)-7-ethoxy-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol (CID 41410261) is 3-[(10bR)-7-ethoxy-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol.
What is the SMILES notation for 3-[(10bR)-7-ethoxy-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol?
The canonical SMILES for 3-[(10bR)-7-ethoxy-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol is CCOc1cccc2c1OC1(CCN(CC)CC1)N1N=C(c3cccc(O)c3)C[C@H]21.
What is the InChIKey of 3-[(10bR)-7-ethoxy-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol?
The InChIKey is AIXGBBZVNOKDHN-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-3-26-13-11-24(12-14-26)27-21(16-20(25-27)17-7-5-8-18(28)15-17)19-9-6-10-22(29-4-2)23(19)30-24/h5-10,15,21,28H,3-4,11-14,16H2,1-2H3/t21-/m1/s1.
What are the key properties of 3-[(10bR)-7-ethoxy-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol?
3-[(10bR)-7-ethoxy-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol has a molecular weight of 407.51 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(10bR)-7-ethoxy-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol is sourced from PubChem (CID 41410261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).