6-chloro-5,7-dimethyl-1'-(3-nitro-4-pyrrolidin-1-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one

C26H28ClN3O5 — CID 108735366

About 6-chloro-5,7-dimethyl-1'-(3-nitro-4-pyrrolidin-1-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one

6-chloro-5,7-dimethyl-1'-(3-nitro-4-pyrrolidin-1-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108735366) has the molecular formula C26H28ClN3O5 and a molecular weight of 497.98 g/mol. Its IUPAC name is 6-chloro-5,7-dimethyl-1'-(3-nitro-4-pyrrolidin-1-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

• Compound Name: 6-chloro-5,7-dimethyl-1'-(3-nitro-4-pyrrolidin-1-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
• PubChem CID: 108735366
• Molecular Formula: C26H28ClN3O5
• Molecular Weight: 497.98 g/mol
• Exact Mass: 497.17
• IUPAC Name: 6-chloro-5,7-dimethyl-1'-(3-nitro-4-pyrrolidin-1-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
• SMILES: Cc1cc2c(c(C)c1Cl)C(=O)CC1(CCN(C(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)CC1)O2
• InChI: InChI=1S/C26H28ClN3O5/c1-16-13-22-23(17(2)24(16)27)21(31)15-26(35-22)7-11-29(12-8-26)25(32)18-5-6-19(20(14-18)30(33)34)28-9-3-4-10-28/h5-6,13-14H,3-4,7-12,15H2,1-2H3
• InChIKey: MPAJSSDWTOOTSG-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 92.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.98
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-chloro-5,7-dimethyl-1'-(3-nitro-4-pyrrolidin-1-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?

The IUPAC name of 6-chloro-5,7-dimethyl-1'-(3-nitro-4-pyrrolidin-1-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one (CID 108735366) is 6-chloro-5,7-dimethyl-1'-(3-nitro-4-pyrrolidin-1-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one.

What is the SMILES notation for 6-chloro-5,7-dimethyl-1'-(3-nitro-4-pyrrolidin-1-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?

The canonical SMILES for 6-chloro-5,7-dimethyl-1'-(3-nitro-4-pyrrolidin-1-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one is Cc1cc2c(c(C)c1Cl)C(=O)CC1(CCN(C(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)CC1)O2.

What is the InChIKey of 6-chloro-5,7-dimethyl-1'-(3-nitro-4-pyrrolidin-1-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?

The InChIKey is MPAJSSDWTOOTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O5/c1-16-13-22-23(17(2)24(16)27)21(31)15-26(35-22)7-11-29(12-8-26)25(32)18-5-6-19(20(14-18)30(33)34)28-9-3-4-10-28/h5-6,13-14H,3-4,7-12,15H2,1-2H3.

What are the key properties of 6-chloro-5,7-dimethyl-1'-(3-nitro-4-pyrrolidin-1-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?

6-chloro-5,7-dimethyl-1'-(3-nitro-4-pyrrolidin-1-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 497.98 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-5,7-dimethyl-1'-(3-nitro-4-pyrrolidin-1-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108735366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).