(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-(2-pyridin-2-ylethylamino)spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione

C23H23ClN2O5 — CID 127253107

About (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-(2-pyridin-2-ylethylamino)spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione

(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-(2-pyridin-2-ylethylamino)spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione (PubChem CID 127253107) has the molecular formula C23H23ClN2O5 and a molecular weight of 442.90 g/mol. Its IUPAC name is (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-(2-pyridin-2-ylethylamino)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-pyridin-2-ylethylamino)spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
• PubChem CID: 127253107
• Molecular Formula: C23H23ClN2O5
• Molecular Weight: 442.90 g/mol
• Exact Mass: 442.13
• IUPAC Name: (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-(2-pyridin-2-ylethylamino)spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
• SMILES: COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCc3ccccn3)C[C@H]1C)C2=O
• InChI: InChI=1S/C23H23ClN2O5/c1-13-10-15(26-9-7-14-6-4-5-8-25-14)11-18(27)23(13)22(28)19-16(29-2)12-17(30-3)20(24)21(19)31-23/h4-6,8,11-13,26H,7,9-10H2,1-3H3/t13-,23+/m1/s1
• InChIKey: JTRDDJCFVUBLTB-ZLOXQWCVSA-N
• XLogP: 3.39
• TPSA: 86.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.90
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-pyridin-2-ylethylamino)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-pyridin-2-ylethylamino)spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione (CID 127253107) is (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-(2-pyridin-2-ylethylamino)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-pyridin-2-ylethylamino)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-pyridin-2-ylethylamino)spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione is COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCc3ccccn3)C[C@H]1C)C2=O.

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

The InChIKey is JTRDDJCFVUBLTB-ZLOXQWCVSA-N. The full InChI is InChI=1S/C23H23ClN2O5/c1-13-10-15(26-9-7-14-6-4-5-8-25-14)11-18(27)23(13)22(28)19-16(29-2)12-17(30-3)20(24)21(19)31-23/h4-6,8,11-13,26H,7,9-10H2,1-3H3/t13-,23+/m1/s1.

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

(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-(2-pyridin-2-ylethylamino)spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione has a molecular weight of 442.90 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-(2-pyridin-2-ylethylamino)spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione is sourced from PubChem (CID 127253107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).