6-methoxy-1'-(3-nitro-4-pyrrolidin-1-ylbenzoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one

C24H25N3O6 — CID 108746395

About 6-methoxy-1'-(3-nitro-4-pyrrolidin-1-ylbenzoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one

6-methoxy-1'-(3-nitro-4-pyrrolidin-1-ylbenzoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one (PubChem CID 108746395) has the molecular formula C24H25N3O6 and a molecular weight of 451.48 g/mol. Its IUPAC name is 6-methoxy-1'-(3-nitro-4-pyrrolidin-1-ylbenzoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one.

Molecular Properties

• Compound Name: 6-methoxy-1'-(3-nitro-4-pyrrolidin-1-ylbenzoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
• PubChem CID: 108746395
• Molecular Formula: C24H25N3O6
• Molecular Weight: 451.48 g/mol
• Exact Mass: 451.17
• IUPAC Name: 6-methoxy-1'-(3-nitro-4-pyrrolidin-1-ylbenzoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
• SMILES: COc1ccc2c(c1)C(=O)CC1(CCN(C(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)C1)O2
• InChI: InChI=1S/C24H25N3O6/c1-32-17-5-7-22-18(13-17)21(28)14-24(33-22)8-11-26(15-24)23(29)16-4-6-19(20(12-16)27(30)31)25-9-2-3-10-25/h4-7,12-13H,2-3,8-11,14-15H2,1H3
• InChIKey: WVUCGWUJNJOPAC-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 102.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.48
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 6-methoxy-1'-(3-nitro-4-pyrrolidin-1-ylbenzoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one?

The IUPAC name of 6-methoxy-1'-(3-nitro-4-pyrrolidin-1-ylbenzoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one (CID 108746395) is 6-methoxy-1'-(3-nitro-4-pyrrolidin-1-ylbenzoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one.

What is the SMILES notation for 6-methoxy-1'-(3-nitro-4-pyrrolidin-1-ylbenzoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one?

The canonical SMILES for 6-methoxy-1'-(3-nitro-4-pyrrolidin-1-ylbenzoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one is COc1ccc2c(c1)C(=O)CC1(CCN(C(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)C1)O2.

What is the InChIKey of 6-methoxy-1'-(3-nitro-4-pyrrolidin-1-ylbenzoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one?

The InChIKey is WVUCGWUJNJOPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O6/c1-32-17-5-7-22-18(13-17)21(28)14-24(33-22)8-11-26(15-24)23(29)16-4-6-19(20(12-16)27(30)31)25-9-2-3-10-25/h4-7,12-13H,2-3,8-11,14-15H2,1H3.

What are the key properties of 6-methoxy-1'-(3-nitro-4-pyrrolidin-1-ylbenzoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one?

6-methoxy-1'-(3-nitro-4-pyrrolidin-1-ylbenzoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one has a molecular weight of 451.48 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methoxy-1'-(3-nitro-4-pyrrolidin-1-ylbenzoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one is sourced from PubChem (CID 108746395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).