5-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]-N,N-dimethyl-2-(methylamino)benzamide

C26H28ClN3O6 — CID 163093195

About 5-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]-N,N-dimethyl-2-(methylamino)benzamide

5-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]-N,N-dimethyl-2-(methylamino)benzamide (PubChem CID 163093195) has the molecular formula C26H28ClN3O6 and a molecular weight of 513.98 g/mol. Its IUPAC name is 5-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]-N,N-dimethyl-2-(methylamino)benzamide.

Molecular Properties

• Compound Name: 5-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]-N,N-dimethyl-2-(methylamino)benzamide
• PubChem CID: 163093195
• Molecular Formula: C26H28ClN3O6
• Molecular Weight: 513.98 g/mol
• Exact Mass: 513.17
• IUPAC Name: 5-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]-N,N-dimethyl-2-(methylamino)benzamide
• SMILES: CNc1ccc(NC2=CC(=O)C3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C(C)C2)cc1C(=O)N(C)C
• InChI: InChI=1S/C26H28ClN3O6/c1-13-9-15(29-14-7-8-17(28-2)16(10-14)25(33)30(3)4)11-20(31)26(13)24(32)21-18(34-5)12-19(35-6)22(27)23(21)36-26/h7-8,10-13,28-29H,9H2,1-6H3
• InChIKey: SYIQFYIQRDYSBR-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.98
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]-N,N-dimethyl-2-(methylamino)benzamide?

The IUPAC name of 5-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]-N,N-dimethyl-2-(methylamino)benzamide (CID 163093195) is 5-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]-N,N-dimethyl-2-(methylamino)benzamide.

What is the SMILES notation for 5-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]-N,N-dimethyl-2-(methylamino)benzamide?

The canonical SMILES for 5-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]-N,N-dimethyl-2-(methylamino)benzamide is CNc1ccc(NC2=CC(=O)C3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C(C)C2)cc1C(=O)N(C)C.

What is the InChIKey of 5-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]-N,N-dimethyl-2-(methylamino)benzamide?

The InChIKey is SYIQFYIQRDYSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O6/c1-13-9-15(29-14-7-8-17(28-2)16(10-14)25(33)30(3)4)11-20(31)26(13)24(32)21-18(34-5)12-19(35-6)22(27)23(21)36-26/h7-8,10-13,28-29H,9H2,1-6H3.

What are the key properties of 5-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]-N,N-dimethyl-2-(methylamino)benzamide?

5-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]-N,N-dimethyl-2-(methylamino)benzamide has a molecular weight of 513.98 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]-N,N-dimethyl-2-(methylamino)benzamide is sourced from PubChem (CID 163093195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).