(4Z)-5-cyclohexyl-4-[hydroxy-(6-methoxy-3-pyridinyl)methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione

C26H25N3O5 — CID 58045105

IUPAC(4Z)-5-cyclohexyl-4-[hydroxy-(6-methoxy-3-pyridinyl)methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(-c4ccon4)cc3)C2C2CCCCC2)cn1
InChIInChI=1S/C26H25N3O5/c1-33-21-12-9-18(15-27-21)24(30)22-23(17-5-3-2-4-6-17)29(26(32)25(22)31)19-10-7-16(8-11-19)20-13-14-34-28-20/h7-15,17,23,30H,2-6H2,1H3/b24-22-
InChIKeyWISDNDJNOPJVAN-GYHWCHFESA-N
MW459.50 g/mol
LogP4.58
Rot. Bonds5

About (4Z)-5-cyclohexyl-4-[hydroxy-(6-methoxy-3-pyridinyl)methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione

(4Z)-5-cyclohexyl-4-[hydroxy-(6-methoxy-3-pyridinyl)methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione (PubChem CID 58045105) has the molecular formula C26H25N3O5 and a molecular weight of 459.50 g/mol. Its IUPAC name is (4Z)-5-cyclohexyl-4-[hydroxy-(6-methoxy-3-pyridinyl)methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-cyclohexyl-4-[hydroxy-(6-methoxy-3-pyridinyl)methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione
PubChem CID58045105
Molecular FormulaC26H25N3O5
Molecular Weight459.50 g/mol
Exact Mass459.18
IUPAC Name(4Z)-5-cyclohexyl-4-[hydroxy-(6-methoxy-3-pyridinyl)methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(-c4ccon4)cc3)C2C2CCCCC2)cn1
InChIInChI=1S/C26H25N3O5/c1-33-21-12-9-18(15-27-21)24(30)22-23(17-5-3-2-4-6-17)29(26(32)25(22)31)19-10-7-16(8-11-19)20-13-14-34-28-20/h7-15,17,23,30H,2-6H2,1H3/b24-22-
InChIKeyWISDNDJNOPJVAN-GYHWCHFESA-N
XLogP4.58
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-5-cyclohexyl-4-[hydroxy-(6-methoxy-3-pyridinyl)methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-cyclohexyl-4-[hydroxy-(6-methoxy-3-pyridinyl)methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione (CID 58045105) is (4Z)-5-cyclohexyl-4-[hydroxy-(6-methoxy-3-pyridinyl)methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-cyclohexyl-4-[hydroxy-(6-methoxy-3-pyridinyl)methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-cyclohexyl-4-[hydroxy-(6-methoxy-3-pyridinyl)methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(-c4ccon4)cc3)C2C2CCCCC2)cn1.
What is the InChIKey of (4Z)-5-cyclohexyl-4-[hydroxy-(6-methoxy-3-pyridinyl)methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione?
The InChIKey is WISDNDJNOPJVAN-GYHWCHFESA-N. The full InChI is InChI=1S/C26H25N3O5/c1-33-21-12-9-18(15-27-21)24(30)22-23(17-5-3-2-4-6-17)29(26(32)25(22)31)19-10-7-16(8-11-19)20-13-14-34-28-20/h7-15,17,23,30H,2-6H2,1H3/b24-22-.
What are the key properties of (4Z)-5-cyclohexyl-4-[hydroxy-(6-methoxy-3-pyridinyl)methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione?
(4Z)-5-cyclohexyl-4-[hydroxy-(6-methoxy-3-pyridinyl)methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 459.50 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-cyclohexyl-4-[hydroxy-(6-methoxy-3-pyridinyl)methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 58045105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).