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

C28H29N3O3 — CID 136827010

IUPAC4-[(10bS)-1'-benzylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-2-methoxyphenol
SMILESCOc1cc(C2=NN3[C@@H](C2)c2ccccc2OC32CCN(Cc3ccccc3)CC2)ccc1O
InChIInChI=1S/C28H29N3O3/c1-33-27-17-21(11-12-25(27)32)23-18-24-22-9-5-6-10-26(22)34-28(31(24)29-23)13-15-30(16-14-28)19-20-7-3-2-4-8-20/h2-12,17,24,32H,13-16,18-19H2,1H3/t24-/m0/s1
InChIKeyFRBALMWQEZQDLO-DEOSSOPVSA-N
MW455.56 g/mol
LogP4.94
Rot. Bonds4

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

4-[(10bS)-1'-benzylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-2-methoxyphenol (PubChem CID 136827010) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is 4-[(10bS)-1'-benzylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[(10bS)-1'-benzylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-2-methoxyphenol
PubChem CID136827010
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name4-[(10bS)-1'-benzylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-2-methoxyphenol
SMILESCOc1cc(C2=NN3[C@@H](C2)c2ccccc2OC32CCN(Cc3ccccc3)CC2)ccc1O
InChIInChI=1S/C28H29N3O3/c1-33-27-17-21(11-12-25(27)32)23-18-24-22-9-5-6-10-26(22)34-28(31(24)29-23)13-15-30(16-14-28)19-20-7-3-2-4-8-20/h2-12,17,24,32H,13-16,18-19H2,1H3/t24-/m0/s1
InChIKeyFRBALMWQEZQDLO-DEOSSOPVSA-N
XLogP4.94
TPSA57.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.94
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'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-2-methoxyphenol
CID 135701448
2-methoxy-4-(1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl)phenol
CID 3749033
1'-benzyl-2-(2-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3826292
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'-benzyl-2-(4-bromophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3745653
(10bR)-1'-benzyl-2-(4-methoxyphenyl)-9-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 41010633
(10bS)-1'-benzyl-2-(2-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 41033481
(10bR)-1'-benzyl-2-(5-methylfuran-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 7493943
(10bR)-2-(3,4-dimethoxyphenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7367109
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
(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)-1'-ethyl-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 41409769

Frequently Asked Questions

What is the IUPAC name of 4-[(10bS)-1'-benzylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-2-methoxyphenol?
The IUPAC name of 4-[(10bS)-1'-benzylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-2-methoxyphenol (CID 136827010) is 4-[(10bS)-1'-benzylspiro[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'-benzylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-2-methoxyphenol?
The canonical SMILES for 4-[(10bS)-1'-benzylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-2-methoxyphenol is COc1cc(C2=NN3[C@@H](C2)c2ccccc2OC32CCN(Cc3ccccc3)CC2)ccc1O.
What is the InChIKey of 4-[(10bS)-1'-benzylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-2-methoxyphenol?
The InChIKey is FRBALMWQEZQDLO-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-33-27-17-21(11-12-25(27)32)23-18-24-22-9-5-6-10-26(22)34-28(31(24)29-23)13-15-30(16-14-28)19-20-7-3-2-4-8-20/h2-12,17,24,32H,13-16,18-19H2,1H3/t24-/m0/s1.
What are the key properties of 4-[(10bS)-1'-benzylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-2-methoxyphenol?
4-[(10bS)-1'-benzylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-2-methoxyphenol has a molecular weight of 455.56 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(10bS)-1'-benzylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-2-methoxyphenol is sourced from PubChem (CID 136827010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).