2-[(10bS)-1'-ethyl-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol

C23H27N3O3 — CID 135901241

IUPAC2-[(10bS)-1'-ethyl-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol
SMILESCCN1CCC2(CC1)Oc1c(OC)cccc1[C@@H]1CC(c3ccccc3O)=NN12
InChIInChI=1S/C23H27N3O3/c1-3-25-13-11-23(12-14-25)26-19(17-8-6-10-21(28-2)22(17)29-23)15-18(24-26)16-7-4-5-9-20(16)27/h4-10,19,27H,3,11-15H2,1-2H3/t19-/m0/s1
InChIKeyCYNQPDVNUARUOJ-IBGZPJMESA-N
MW393.49 g/mol
LogP3.76
Rot. Bonds3

About 2-[(10bS)-1'-ethyl-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol

2-[(10bS)-1'-ethyl-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol (PubChem CID 135901241) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-[(10bS)-1'-ethyl-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol.

Molecular Properties

Compound Name2-[(10bS)-1'-ethyl-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol
PubChem CID135901241
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name2-[(10bS)-1'-ethyl-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol
SMILESCCN1CCC2(CC1)Oc1c(OC)cccc1[C@@H]1CC(c3ccccc3O)=NN12
InChIInChI=1S/C23H27N3O3/c1-3-25-13-11-23(12-14-25)26-19(17-8-6-10-21(28-2)22(17)29-23)15-18(24-26)16-7-4-5-9-20(16)27/h4-10,19,27H,3,11-15H2,1-2H3/t19-/m0/s1
InChIKeyCYNQPDVNUARUOJ-IBGZPJMESA-N
XLogP3.76
TPSA57.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(10bS)-1'-ethyl-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-4-methylphenol
CID 135901257
2-(2-chlorophenyl)-7-methoxy-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3279098
2-[(10bR)-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol
CID 135901148
2-[(10bR)-7-methoxy-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]-2-yl]phenol
CID 135588879
(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)-7-methoxy-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-4-methylphenol
CID 135901263
3-[(10bR)-7-ethoxy-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol
CID 41410261
(10bR)-1'-benzyl-7-methoxy-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 40794179
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
(10bR)-2-[2-(difluoromethoxy)phenyl]-7-methoxy-1'-methylsulfonylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 40977322
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
(10bR)-2-(2,4-dimethoxyphenyl)-7-methoxy-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 41014227

Frequently Asked Questions

What is the IUPAC name of 2-[(10bS)-1'-ethyl-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol?
The IUPAC name of 2-[(10bS)-1'-ethyl-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol (CID 135901241) is 2-[(10bS)-1'-ethyl-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol.
What is the SMILES notation for 2-[(10bS)-1'-ethyl-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol?
The canonical SMILES for 2-[(10bS)-1'-ethyl-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol is CCN1CCC2(CC1)Oc1c(OC)cccc1[C@@H]1CC(c3ccccc3O)=NN12.
What is the InChIKey of 2-[(10bS)-1'-ethyl-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol?
The InChIKey is CYNQPDVNUARUOJ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27N3O3/c1-3-25-13-11-23(12-14-25)26-19(17-8-6-10-21(28-2)22(17)29-23)15-18(24-26)16-7-4-5-9-20(16)27/h4-10,19,27H,3,11-15H2,1-2H3/t19-/m0/s1.
What are the key properties of 2-[(10bS)-1'-ethyl-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol?
2-[(10bS)-1'-ethyl-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol has a molecular weight of 393.49 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(10bS)-1'-ethyl-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol is sourced from PubChem (CID 135901241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).