7-chloro-3'-[2-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)ethylamino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione

C25H28ClN3O6 — CID 163093096

About 7-chloro-3'-[2-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)ethylamino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione

7-chloro-3'-[2-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)ethylamino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione (PubChem CID 163093096) has the molecular formula C25H28ClN3O6 and a molecular weight of 501.97 g/mol. Its IUPAC name is 7-chloro-3'-[2-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)ethylamino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione.

Molecular Properties

• Compound Name: 7-chloro-3'-[2-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)ethylamino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
• PubChem CID: 163093096
• Molecular Formula: C25H28ClN3O6
• Molecular Weight: 501.97 g/mol
• Exact Mass: 501.17
• IUPAC Name: 7-chloro-3'-[2-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)ethylamino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
• SMILES: COc1cc(OC)c2c(c1Cl)OC1(C(=O)C=C(NCCc3nc(C4CCCC4)no3)CC1C)C2=O
• InChI: InChI=1S/C25H28ClN3O6/c1-13-10-15(27-9-8-19-28-24(29-35-19)14-6-4-5-7-14)11-18(30)25(13)23(31)20-16(32-2)12-17(33-3)21(26)22(20)34-25/h11-14,27H,4-10H2,1-3H3
• InChIKey: ZIPQTQOOFCIUQA-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 112.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.97
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3'-[2-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)ethylamino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?

The IUPAC name of 7-chloro-3'-[2-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)ethylamino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione (CID 163093096) is 7-chloro-3'-[2-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)ethylamino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione.

What is the SMILES notation for 7-chloro-3'-[2-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)ethylamino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?

The canonical SMILES for 7-chloro-3'-[2-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)ethylamino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione is COc1cc(OC)c2c(c1Cl)OC1(C(=O)C=C(NCCc3nc(C4CCCC4)no3)CC1C)C2=O.

What is the InChIKey of 7-chloro-3'-[2-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)ethylamino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?

The InChIKey is ZIPQTQOOFCIUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O6/c1-13-10-15(27-9-8-19-28-24(29-35-19)14-6-4-5-7-14)11-18(30)25(13)23(31)20-16(32-2)12-17(33-3)21(26)22(20)34-25/h11-14,27H,4-10H2,1-3H3.

What are the key properties of 7-chloro-3'-[2-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)ethylamino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?

7-chloro-3'-[2-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)ethylamino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione has a molecular weight of 501.97 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-3'-[2-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)ethylamino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione is sourced from PubChem (CID 163093096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).