(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione

C27H26ClN3O6 — CID 127253424

About (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione

(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione (PubChem CID 127253424) has the molecular formula C27H26ClN3O6 and a molecular weight of 523.97 g/mol. Its IUPAC name is (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione.

Molecular Properties

• Compound Name: (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
• PubChem CID: 127253424
• Molecular Formula: C27H26ClN3O6
• Molecular Weight: 523.97 g/mol
• Exact Mass: 523.15
• IUPAC Name: (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
• SMILES: COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc4nc(C5CCCO5)[nH]c4c3)C[C@H]1C)C2=O
• InChI: InChI=1S/C27H26ClN3O6/c1-13-9-15(29-14-6-7-16-17(10-14)31-26(30-16)18-5-4-8-36-18)11-21(32)27(13)25(33)22-19(34-2)12-20(35-3)23(28)24(22)37-27/h6-7,10-13,18,29H,4-5,8-9H2,1-3H3,(H,30,31)/t13-,18?,27+/m1/s1
• InChIKey: OJLKJYVLORBCQI-VXQOAOLNSA-N
• XLogP: 5.00
• TPSA: 111.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.97
LogP ≤ 5	5.00
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 (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?

The IUPAC name of (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione (CID 127253424) is (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione.

What is the SMILES notation for (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?

The canonical SMILES for (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione is COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc4nc(C5CCCO5)[nH]c4c3)C[C@H]1C)C2=O.

What is the InChIKey of (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?

The InChIKey is OJLKJYVLORBCQI-VXQOAOLNSA-N. The full InChI is InChI=1S/C27H26ClN3O6/c1-13-9-15(29-14-6-7-16-17(10-14)31-26(30-16)18-5-4-8-36-18)11-21(32)27(13)25(33)22-19(34-2)12-20(35-3)23(28)24(22)37-27/h6-7,10-13,18,29H,4-5,8-9H2,1-3H3,(H,30,31)/t13-,18?,27+/m1/s1.

What are the key properties of (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?

(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione has a molecular weight of 523.97 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione is sourced from PubChem (CID 127253424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).