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

C21H22ClN3O6 — CID 127253155

IUPAC(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
SMILESCOc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCc3nc(C)no3)C[C@H]1C)C2=O
InChIInChI=1S/C21H22ClN3O6/c1-10-7-12(23-6-5-16-24-11(2)25-31-16)8-15(26)21(10)20(27)17-13(28-3)9-14(29-4)18(22)19(17)30-21/h8-10,23H,5-7H2,1-4H3/t10-,21+/m1/s1
InChIKeySJIRHLCAUCAPTN-UZJPJQLHSA-N
MW447.88 g/mol
LogP2.69
Rot. Bonds6

About (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[2-(3-methyl-1,2,4-oxadiazol-5-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-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione (PubChem CID 127253155) has the molecular formula C21H22ClN3O6 and a molecular weight of 447.88 g/mol. Its IUPAC name is (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[2-(3-methyl-1,2,4-oxadiazol-5-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-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
PubChem CID127253155
Molecular FormulaC21H22ClN3O6
Molecular Weight447.88 g/mol
Exact Mass447.12
IUPAC Name(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
SMILESCOc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCc3nc(C)no3)C[C@H]1C)C2=O
InChIInChI=1S/C21H22ClN3O6/c1-10-7-12(23-6-5-16-24-11(2)25-31-16)8-15(26)21(10)20(27)17-13(28-3)9-14(29-4)18(22)19(17)30-21/h8-10,23H,5-7H2,1-4H3/t10-,21+/m1/s1
InChIKeySJIRHLCAUCAPTN-UZJPJQLHSA-N
XLogP2.69
TPSA112.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.88
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[2-(3-methyl-1,2,4-oxadiazol-5-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-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione (CID 127253155) is (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[2-(3-methyl-1,2,4-oxadiazol-5-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-(3-methyl-1,2,4-oxadiazol-5-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-(3-methyl-1,2,4-oxadiazol-5-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(NCCc3nc(C)no3)C[C@H]1C)C2=O.
What is the InChIKey of (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?
The InChIKey is SJIRHLCAUCAPTN-UZJPJQLHSA-N. The full InChI is InChI=1S/C21H22ClN3O6/c1-10-7-12(23-6-5-16-24-11(2)25-31-16)8-15(26)21(10)20(27)17-13(28-3)9-14(29-4)18(22)19(17)30-21/h8-10,23H,5-7H2,1-4H3/t10-,21+/m1/s1.
What are the key properties of (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[2-(3-methyl-1,2,4-oxadiazol-5-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-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione has a molecular weight of 447.88 g/mol, XLogP of 2.69, 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-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione is sourced from PubChem (CID 127253155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).