5,7-dimethoxy-1'-[6-(3-nitrophenyl)pyridazin-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one

C25H24N4O6 — CID 108771690

About 5,7-dimethoxy-1'-[6-(3-nitrophenyl)pyridazin-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one

5,7-dimethoxy-1'-[6-(3-nitrophenyl)pyridazin-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108771690) has the molecular formula C25H24N4O6 and a molecular weight of 476.49 g/mol. Its IUPAC name is 5,7-dimethoxy-1'-[6-(3-nitrophenyl)pyridazin-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

• Compound Name: 5,7-dimethoxy-1'-[6-(3-nitrophenyl)pyridazin-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one
• PubChem CID: 108771690
• Molecular Formula: C25H24N4O6
• Molecular Weight: 476.49 g/mol
• Exact Mass: 476.17
• IUPAC Name: 5,7-dimethoxy-1'-[6-(3-nitrophenyl)pyridazin-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one
• SMILES: COc1cc(OC)c2c(c1)OC1(CCN(c3ccc(-c4cccc([N+](=O)[O-])c4)nn3)CC1)CC2=O
• InChI: InChI=1S/C25H24N4O6/c1-33-18-13-21(34-2)24-20(30)15-25(35-22(24)14-18)8-10-28(11-9-25)23-7-6-19(26-27-23)16-4-3-5-17(12-16)29(31)32/h3-7,12-14H,8-11,15H2,1-2H3
• InChIKey: XBZSBDZZIOLHRP-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 116.92 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.49
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethoxy-1'-[6-(3-nitrophenyl)pyridazin-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one?

The IUPAC name of 5,7-dimethoxy-1'-[6-(3-nitrophenyl)pyridazin-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one (CID 108771690) is 5,7-dimethoxy-1'-[6-(3-nitrophenyl)pyridazin-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one.

What is the SMILES notation for 5,7-dimethoxy-1'-[6-(3-nitrophenyl)pyridazin-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one?

The canonical SMILES for 5,7-dimethoxy-1'-[6-(3-nitrophenyl)pyridazin-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one is COc1cc(OC)c2c(c1)OC1(CCN(c3ccc(-c4cccc([N+](=O)[O-])c4)nn3)CC1)CC2=O.

What is the InChIKey of 5,7-dimethoxy-1'-[6-(3-nitrophenyl)pyridazin-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one?

The InChIKey is XBZSBDZZIOLHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O6/c1-33-18-13-21(34-2)24-20(30)15-25(35-22(24)14-18)8-10-28(11-9-25)23-7-6-19(26-27-23)16-4-3-5-17(12-16)29(31)32/h3-7,12-14H,8-11,15H2,1-2H3.

What are the key properties of 5,7-dimethoxy-1'-[6-(3-nitrophenyl)pyridazin-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one?

5,7-dimethoxy-1'-[6-(3-nitrophenyl)pyridazin-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 476.49 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-dimethoxy-1'-[6-(3-nitrophenyl)pyridazin-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108771690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).