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

C25H31N3O3 — CID 135901263

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

2-[(10bS)-7-methoxy-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-4-methylphenol (PubChem CID 135901263) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 2-[(10bS)-7-methoxy-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-4-methylphenol.

Molecular Properties

• Compound Name: 2-[(10bS)-7-methoxy-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-4-methylphenol
• PubChem CID: 135901263
• Molecular Formula: C25H31N3O3
• Molecular Weight: 421.54 g/mol
• Exact Mass: 421.24
• IUPAC Name: 2-[(10bS)-7-methoxy-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-4-methylphenol
• SMILES: COc1cccc2c1OC1(CCN(C(C)C)CC1)N1N=C(c3cc(C)ccc3O)C[C@@H]21
• InChI: InChI=1S/C25H31N3O3/c1-16(2)27-12-10-25(11-13-27)28-21(18-6-5-7-23(30-4)24(18)31-25)15-20(26-28)19-14-17(3)8-9-22(19)29/h5-9,14,16,21,29H,10-13,15H2,1-4H3/t21-/m0/s1
• InChIKey: CVLBIXVJPDBDFO-NRFANRHFSA-N
• XLogP: 4.45
• TPSA: 57.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.54
LogP ≤ 5	4.45
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)-7-methoxy-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-4-methylphenol?

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

What is the SMILES notation for 2-[(10bS)-7-methoxy-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-4-methylphenol?

The canonical SMILES for 2-[(10bS)-7-methoxy-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-4-methylphenol is COc1cccc2c1OC1(CCN(C(C)C)CC1)N1N=C(c3cc(C)ccc3O)C[C@@H]21.

What is the InChIKey of 2-[(10bS)-7-methoxy-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-4-methylphenol?

The InChIKey is CVLBIXVJPDBDFO-NRFANRHFSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-16(2)27-12-10-25(11-13-27)28-21(18-6-5-7-23(30-4)24(18)31-25)15-20(26-28)19-14-17(3)8-9-22(19)29/h5-9,14,16,21,29H,10-13,15H2,1-4H3/t21-/m0/s1.

What are the key properties of 2-[(10bS)-7-methoxy-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-4-methylphenol?

2-[(10bS)-7-methoxy-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-4-methylphenol has a molecular weight of 421.54 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(10bS)-7-methoxy-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-4-methylphenol is sourced from PubChem (CID 135901263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).