(5S,10bS)-5-(4-hexoxyphenyl)-7-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C30H34N2O4 — CID 41051830

About (5S,10bS)-5-(4-hexoxyphenyl)-7-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bS)-5-(4-hexoxyphenyl)-7-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 41051830) has the molecular formula C30H34N2O4 and a molecular weight of 486.61 g/mol. Its IUPAC name is (5S,10bS)-5-(4-hexoxyphenyl)-7-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: (5S,10bS)-5-(4-hexoxyphenyl)-7-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 41051830
• Molecular Formula: C30H34N2O4
• Molecular Weight: 486.61 g/mol
• Exact Mass: 486.25
• IUPAC Name: (5S,10bS)-5-(4-hexoxyphenyl)-7-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• SMILES: CCCCCCOc1ccc([C@@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccc(OC)cc4)=NN32)cc1
• InChI: InChI=1S/C30H34N2O4/c1-4-5-6-7-19-35-24-17-13-22(14-18-24)30-32-27(25-9-8-10-28(34-3)29(25)36-30)20-26(31-32)21-11-15-23(33-2)16-12-21/h8-18,27,30H,4-7,19-20H2,1-3H3/t27-,30-/m0/s1
• InChIKey: QOJQDMSLGPAUBN-FIBWVYCGSA-N
• XLogP: 6.91
• TPSA: 52.52 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.61
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,10bS)-5-(4-hexoxyphenyl)-7-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The IUPAC name of (5S,10bS)-5-(4-hexoxyphenyl)-7-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 41051830) is (5S,10bS)-5-(4-hexoxyphenyl)-7-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

What is the SMILES notation for (5S,10bS)-5-(4-hexoxyphenyl)-7-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The canonical SMILES for (5S,10bS)-5-(4-hexoxyphenyl)-7-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CCCCCCOc1ccc([C@@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccc(OC)cc4)=NN32)cc1.

What is the InChIKey of (5S,10bS)-5-(4-hexoxyphenyl)-7-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The InChIKey is QOJQDMSLGPAUBN-FIBWVYCGSA-N. The full InChI is InChI=1S/C30H34N2O4/c1-4-5-6-7-19-35-24-17-13-22(14-18-24)30-32-27(25-9-8-10-28(34-3)29(25)36-30)20-26(31-32)21-11-15-23(33-2)16-12-21/h8-18,27,30H,4-7,19-20H2,1-3H3/t27-,30-/m0/s1.

What are the key properties of (5S,10bS)-5-(4-hexoxyphenyl)-7-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

(5S,10bS)-5-(4-hexoxyphenyl)-7-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 486.61 g/mol, XLogP of 6.91, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,10bS)-5-(4-hexoxyphenyl)-7-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 41051830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).