2-[(5R,10bS)-5-(4-hydroxy-3-methoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol

C25H24N2O5 — CID 136878077

About 2-[(5R,10bS)-5-(4-hydroxy-3-methoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol

2-[(5R,10bS)-5-(4-hydroxy-3-methoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol (PubChem CID 136878077) has the molecular formula C25H24N2O5 and a molecular weight of 432.48 g/mol. Its IUPAC name is 2-[(5R,10bS)-5-(4-hydroxy-3-methoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol.

Molecular Properties

• Compound Name: 2-[(5R,10bS)-5-(4-hydroxy-3-methoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol
• PubChem CID: 136878077
• Molecular Formula: C25H24N2O5
• Molecular Weight: 432.48 g/mol
• Exact Mass: 432.17
• IUPAC Name: 2-[(5R,10bS)-5-(4-hydroxy-3-methoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol
• SMILES: COc1cc([C@H]2Oc3c(OC)cccc3[C@@H]3CC(c4cc(C)ccc4O)=NN23)ccc1O
• InChI: InChI=1S/C25H24N2O5/c1-14-7-9-20(28)17(11-14)18-13-19-16-5-4-6-22(30-2)24(16)32-25(27(19)26-18)15-8-10-21(29)23(12-15)31-3/h4-12,19,25,28-29H,13H2,1-3H3/t19-,25+/m0/s1
• InChIKey: VQGQNQAGLUBZIK-UQBPGWFLSA-N
• XLogP: 4.67
• TPSA: 83.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.48
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(5R,10bS)-5-(4-hydroxy-3-methoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol?

The IUPAC name of 2-[(5R,10bS)-5-(4-hydroxy-3-methoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol (CID 136878077) is 2-[(5R,10bS)-5-(4-hydroxy-3-methoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol.

What is the SMILES notation for 2-[(5R,10bS)-5-(4-hydroxy-3-methoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol?

The canonical SMILES for 2-[(5R,10bS)-5-(4-hydroxy-3-methoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol is COc1cc([C@H]2Oc3c(OC)cccc3[C@@H]3CC(c4cc(C)ccc4O)=NN23)ccc1O.

What is the InChIKey of 2-[(5R,10bS)-5-(4-hydroxy-3-methoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol?

The InChIKey is VQGQNQAGLUBZIK-UQBPGWFLSA-N. The full InChI is InChI=1S/C25H24N2O5/c1-14-7-9-20(28)17(11-14)18-13-19-16-5-4-6-22(30-2)24(16)32-25(27(19)26-18)15-8-10-21(29)23(12-15)31-3/h4-12,19,25,28-29H,13H2,1-3H3/t19-,25+/m0/s1.

What are the key properties of 2-[(5R,10bS)-5-(4-hydroxy-3-methoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol?

2-[(5R,10bS)-5-(4-hydroxy-3-methoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol has a molecular weight of 432.48 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5R,10bS)-5-(4-hydroxy-3-methoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol is sourced from PubChem (CID 136878077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).