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

C22H21ClN2O5 — CID 118254226

IUPAC(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[methyl(pyridin-2-yl)amino]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
SMILESCOc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(N(C)c2ccccn2)=CC(=O)C[C@H]1C
InChIInChI=1S/C22H21ClN2O5/c1-12-9-13(26)10-16(25(2)17-7-5-6-8-24-17)22(12)21(27)18-14(28-3)11-15(29-4)19(23)20(18)30-22/h5-8,10-12H,9H2,1-4H3/t12-,22+/m1/s1
InChIKeyFJQHOSJMZKDHLS-IPQOISQHSA-N
MW428.87 g/mol
LogP3.70
Rot. Bonds4

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

(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[methyl(pyridin-2-yl)amino]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione (PubChem CID 118254226) has the molecular formula C22H21ClN2O5 and a molecular weight of 428.87 g/mol. Its IUPAC name is (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[methyl(pyridin-2-yl)amino]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione.

Molecular Properties

Compound Name(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[methyl(pyridin-2-yl)amino]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
PubChem CID118254226
Molecular FormulaC22H21ClN2O5
Molecular Weight428.87 g/mol
Exact Mass428.11
IUPAC Name(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[methyl(pyridin-2-yl)amino]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
SMILESCOc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(N(C)c2ccccn2)=CC(=O)C[C@H]1C
InChIInChI=1S/C22H21ClN2O5/c1-12-9-13(26)10-16(25(2)17-7-5-6-8-24-17)22(12)21(27)18-14(28-3)11-15(29-4)19(23)20(18)30-22/h5-8,10-12H,9H2,1-4H3/t12-,22+/m1/s1
InChIKeyFJQHOSJMZKDHLS-IPQOISQHSA-N
XLogP3.70
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.87
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[methyl(pyridin-2-yl)amino]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
The IUPAC name of (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[methyl(pyridin-2-yl)amino]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione (CID 118254226) is (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[methyl(pyridin-2-yl)amino]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione.
What is the SMILES notation for (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[methyl(pyridin-2-yl)amino]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
The canonical SMILES for (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[methyl(pyridin-2-yl)amino]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione is COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(N(C)c2ccccn2)=CC(=O)C[C@H]1C.
What is the InChIKey of (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[methyl(pyridin-2-yl)amino]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
The InChIKey is FJQHOSJMZKDHLS-IPQOISQHSA-N. The full InChI is InChI=1S/C22H21ClN2O5/c1-12-9-13(26)10-16(25(2)17-7-5-6-8-24-17)22(12)21(27)18-14(28-3)11-15(29-4)19(23)20(18)30-22/h5-8,10-12H,9H2,1-4H3/t12-,22+/m1/s1.
What are the key properties of (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[methyl(pyridin-2-yl)amino]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[methyl(pyridin-2-yl)amino]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione has a molecular weight of 428.87 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 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'-[methyl(pyridin-2-yl)amino]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione is sourced from PubChem (CID 118254226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).