4-[(10bS)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-2-methoxyphenol

C24H29N3O3 — CID 135701448

IUPAC4-[(10bS)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-2-methoxyphenol
SMILESCCCN1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3ccc(O)c(OC)c3)=NN12
InChIInChI=1S/C24H29N3O3/c1-3-12-26-13-10-24(11-14-26)27-20(18-6-4-5-7-22(18)30-24)16-19(25-27)17-8-9-21(28)23(15-17)29-2/h4-9,15,20,28H,3,10-14,16H2,1-2H3/t20-/m0/s1
InChIKeyUWOAFXYTQCWNTR-FQEVSTJZSA-N
MW407.51 g/mol
LogP4.15
Rot. Bonds4

About 4-[(10bS)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-2-methoxyphenol

4-[(10bS)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-2-methoxyphenol (PubChem CID 135701448) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 4-[(10bS)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[(10bS)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-2-methoxyphenol
PubChem CID135701448
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name4-[(10bS)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-2-methoxyphenol
SMILESCCCN1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3ccc(O)c(OC)c3)=NN12
InChIInChI=1S/C24H29N3O3/c1-3-12-26-13-10-24(11-14-26)27-20(18-6-4-5-7-22(18)30-24)16-19(25-27)17-8-9-21(28)23(15-17)29-2/h4-9,15,20,28H,3,10-14,16H2,1-2H3/t20-/m0/s1
InChIKeyUWOAFXYTQCWNTR-FQEVSTJZSA-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

Computed Properties (RDKit)

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

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Related Compounds

4-[(10bS)-1'-benzylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-2-methoxyphenol
CID 136827010
2-methoxy-4-(1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl)phenol
CID 3749033
4-[(10bS)-9-chloro-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-2-methoxyphenol
CID 135901233
1'-propyl-2-pyridin-4-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3898525
(10bR)-2-(3,4-dimethoxyphenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7367109
(10bS)-2-(2-chlorophenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 7407859
(10bS)-9-bromo-2-(2-methoxyphenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 41076121
(10bR)-1'-ethyl-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 41409769
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
2-[(10bR)-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol
CID 135901148
(10bS)-2-(3,4-dimethoxyphenyl)-1'-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 41027617
(10bR)-2-(2-methoxyphenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 7376274

Frequently Asked Questions

What is the IUPAC name of 4-[(10bS)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-2-methoxyphenol?
The IUPAC name of 4-[(10bS)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-2-methoxyphenol (CID 135701448) is 4-[(10bS)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-2-methoxyphenol.
What is the SMILES notation for 4-[(10bS)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-2-methoxyphenol?
The canonical SMILES for 4-[(10bS)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-2-methoxyphenol is CCCN1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3ccc(O)c(OC)c3)=NN12.
What is the InChIKey of 4-[(10bS)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-2-methoxyphenol?
The InChIKey is UWOAFXYTQCWNTR-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-3-12-26-13-10-24(11-14-26)27-20(18-6-4-5-7-22(18)30-24)16-19(25-27)17-8-9-21(28)23(15-17)29-2/h4-9,15,20,28H,3,10-14,16H2,1-2H3/t20-/m0/s1.
What are the key properties of 4-[(10bS)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-2-methoxyphenol?
4-[(10bS)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-2-methoxyphenol 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 4-[(10bS)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-2-methoxyphenol is sourced from PubChem (CID 135701448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).