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

C24H29N3O3 — CID 135901257

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

2-[(10bS)-1'-ethyl-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-4-methylphenol (PubChem CID 135901257) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 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]-4-methylphenol.

Molecular Properties

• Compound Name: 2-[(10bS)-1'-ethyl-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-4-methylphenol
• PubChem CID: 135901257
• Molecular Formula: C24H29N3O3
• Molecular Weight: 407.51 g/mol
• Exact Mass: 407.22
• IUPAC Name: 2-[(10bS)-1'-ethyl-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-4-methylphenol
• SMILES: CCN1CCC2(CC1)Oc1c(OC)cccc1[C@@H]1CC(c3cc(C)ccc3O)=NN12
• InChI: InChI=1S/C24H29N3O3/c1-4-26-12-10-24(11-13-26)27-20(17-6-5-7-22(29-3)23(17)30-24)15-19(25-27)18-14-16(2)8-9-21(18)28/h5-9,14,20,28H,4,10-13,15H2,1-3H3/t20-/m0/s1
• InChIKey: UTWWQEARKRCPHO-FQEVSTJZSA-N
• XLogP: 4.06
• TPSA: 57.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.51
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

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]-4-methylphenol?

The IUPAC name of 2-[(10bS)-1'-ethyl-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-4-methylphenol (CID 135901257) is 2-[(10bS)-1'-ethyl-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-4-methylphenol.

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]-4-methylphenol?

The canonical SMILES for 2-[(10bS)-1'-ethyl-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-4-methylphenol is CCN1CCC2(CC1)Oc1c(OC)cccc1[C@@H]1CC(c3cc(C)ccc3O)=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]-4-methylphenol?

The InChIKey is UTWWQEARKRCPHO-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-4-26-12-10-24(11-13-26)27-20(17-6-5-7-22(29-3)23(17)30-24)15-19(25-27)18-14-16(2)8-9-21(18)28/h5-9,14,20,28H,4,10-13,15H2,1-3H3/t20-/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]-4-methylphenol?

2-[(10bS)-1'-ethyl-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-4-methylphenol has a molecular weight of 407.51 g/mol, XLogP of 4.06, 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]-4-methylphenol is sourced from PubChem (CID 135901257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).