6-[(5S,10bR)-2-(1,3-benzodioxol-5-yl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid

C27H24N2O8 — CID 40910925

About 6-[(5S,10bR)-2-(1,3-benzodioxol-5-yl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid

6-[(5S,10bR)-2-(1,3-benzodioxol-5-yl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid (PubChem CID 40910925) has the molecular formula C27H24N2O8 and a molecular weight of 504.50 g/mol. Its IUPAC name is 6-[(5S,10bR)-2-(1,3-benzodioxol-5-yl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid.

Molecular Properties

• Compound Name: 6-[(5S,10bR)-2-(1,3-benzodioxol-5-yl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid
• PubChem CID: 40910925
• Molecular Formula: C27H24N2O8
• Molecular Weight: 504.50 g/mol
• Exact Mass: 504.15
• IUPAC Name: 6-[(5S,10bR)-2-(1,3-benzodioxol-5-yl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid
• SMILES: COc1cccc2c1O[C@@H](c1ccc(OC)c(OC)c1C(=O)O)N1N=C(c3ccc4c(c3)OCO4)C[C@H]21
• InChI: InChI=1S/C27H24N2O8/c1-32-20-6-4-5-15-18-12-17(14-7-9-19-22(11-14)36-13-35-19)28-29(18)26(37-24(15)20)16-8-10-21(33-2)25(34-3)23(16)27(30)31/h4-11,18,26H,12-13H2,1-3H3,(H,30,31)/t18-,26+/m1/s1
• InChIKey: CJWHPRJCJDMFAG-DWXRJYCRSA-N
• XLogP: 4.38
• TPSA: 108.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.50
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[(5S,10bR)-2-(1,3-benzodioxol-5-yl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid?

The IUPAC name of 6-[(5S,10bR)-2-(1,3-benzodioxol-5-yl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid (CID 40910925) is 6-[(5S,10bR)-2-(1,3-benzodioxol-5-yl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid.

What is the SMILES notation for 6-[(5S,10bR)-2-(1,3-benzodioxol-5-yl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid?

The canonical SMILES for 6-[(5S,10bR)-2-(1,3-benzodioxol-5-yl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid is COc1cccc2c1O[C@@H](c1ccc(OC)c(OC)c1C(=O)O)N1N=C(c3ccc4c(c3)OCO4)C[C@H]21.

What is the InChIKey of 6-[(5S,10bR)-2-(1,3-benzodioxol-5-yl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid?

The InChIKey is CJWHPRJCJDMFAG-DWXRJYCRSA-N. The full InChI is InChI=1S/C27H24N2O8/c1-32-20-6-4-5-15-18-12-17(14-7-9-19-22(11-14)36-13-35-19)28-29(18)26(37-24(15)20)16-8-10-21(33-2)25(34-3)23(16)27(30)31/h4-11,18,26H,12-13H2,1-3H3,(H,30,31)/t18-,26+/m1/s1.

What are the key properties of 6-[(5S,10bR)-2-(1,3-benzodioxol-5-yl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid?

6-[(5S,10bR)-2-(1,3-benzodioxol-5-yl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid has a molecular weight of 504.50 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5S,10bR)-2-(1,3-benzodioxol-5-yl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid is sourced from PubChem (CID 40910925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).