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

C26H24ClN3O6 — CID 127253436

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

(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[2-(4-oxoquinazolin-3-yl)ethylamino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione (PubChem CID 127253436) has the molecular formula C26H24ClN3O6 and a molecular weight of 509.95 g/mol. Its IUPAC name is (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[2-(4-oxoquinazolin-3-yl)ethylamino]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-(4-oxoquinazolin-3-yl)ethylamino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
• PubChem CID: 127253436
• Molecular Formula: C26H24ClN3O6
• Molecular Weight: 509.95 g/mol
• Exact Mass: 509.14
• IUPAC Name: (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[2-(4-oxoquinazolin-3-yl)ethylamino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
• SMILES: COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCn3cnc4ccccc4c3=O)C[C@H]1C)C2=O
• InChI: InChI=1S/C26H24ClN3O6/c1-14-10-15(28-8-9-30-13-29-17-7-5-4-6-16(17)25(30)33)11-20(31)26(14)24(32)21-18(34-2)12-19(35-3)22(27)23(21)36-26/h4-7,11-14,28H,8-10H2,1-3H3/t14-,26+/m1/s1
• InChIKey: OGIAHBSBFMYDDI-PTFIGZPYSA-N
• XLogP: 3.16
• TPSA: 108.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.95
LogP ≤ 5	3.16
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 (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[2-(4-oxoquinazolin-3-yl)ethylamino]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-(4-oxoquinazolin-3-yl)ethylamino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione (CID 127253436) is (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[2-(4-oxoquinazolin-3-yl)ethylamino]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-(4-oxoquinazolin-3-yl)ethylamino]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-(4-oxoquinazolin-3-yl)ethylamino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione is COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCn3cnc4ccccc4c3=O)C[C@H]1C)C2=O.

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

The InChIKey is OGIAHBSBFMYDDI-PTFIGZPYSA-N. The full InChI is InChI=1S/C26H24ClN3O6/c1-14-10-15(28-8-9-30-13-29-17-7-5-4-6-16(17)25(30)33)11-20(31)26(14)24(32)21-18(34-2)12-19(35-3)22(27)23(21)36-26/h4-7,11-14,28H,8-10H2,1-3H3/t14-,26+/m1/s1.

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

(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[2-(4-oxoquinazolin-3-yl)ethylamino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione has a molecular weight of 509.95 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[2-(4-oxoquinazolin-3-yl)ethylamino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione is sourced from PubChem (CID 127253436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).