(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-naphthalen-1-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine

C29H28N4O2 — CID 58528729

IUPAC(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-naphthalen-1-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
SMILESCOc1cc(/C=C2\CCCN3CC(c4cccc5ccccc45)ON=C23)ccc1-n1cnc(C)c1
InChIInChI=1S/C29H28N4O2/c1-20-17-33(19-30-20)26-13-12-21(16-27(26)34-2)15-23-9-6-14-32-18-28(35-31-29(23)32)25-11-5-8-22-7-3-4-10-24(22)25/h3-5,7-8,10-13,15-17,19,28H,6,9,14,18H2,1-2H3/b23-15+
InChIKeyQANFPKQYGKCYNQ-HZHRSRAPSA-N
MW464.57 g/mol
LogP5.91
Rot. Bonds4

About (9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-naphthalen-1-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine

(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-naphthalen-1-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine (PubChem CID 58528729) has the molecular formula C29H28N4O2 and a molecular weight of 464.57 g/mol. Its IUPAC name is (9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-naphthalen-1-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine.

Molecular Properties

Compound Name(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-naphthalen-1-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
PubChem CID58528729
Molecular FormulaC29H28N4O2
Molecular Weight464.57 g/mol
Exact Mass464.22
IUPAC Name(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-naphthalen-1-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
SMILESCOc1cc(/C=C2\CCCN3CC(c4cccc5ccccc45)ON=C23)ccc1-n1cnc(C)c1
InChIInChI=1S/C29H28N4O2/c1-20-17-33(19-30-20)26-13-12-21(16-27(26)34-2)15-23-9-6-14-32-18-28(35-31-29(23)32)25-11-5-8-22-7-3-4-10-24(22)25/h3-5,7-8,10-13,15-17,19,28H,6,9,14,18H2,1-2H3/b23-15+
InChIKeyQANFPKQYGKCYNQ-HZHRSRAPSA-N
XLogP5.91
TPSA51.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-naphthalen-1-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-naphthalen-1-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine?
The IUPAC name of (9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-naphthalen-1-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine (CID 58528729) is (9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-naphthalen-1-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine.
What is the SMILES notation for (9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-naphthalen-1-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine?
The canonical SMILES for (9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-naphthalen-1-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine is COc1cc(/C=C2\CCCN3CC(c4cccc5ccccc45)ON=C23)ccc1-n1cnc(C)c1.
What is the InChIKey of (9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-naphthalen-1-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine?
The InChIKey is QANFPKQYGKCYNQ-HZHRSRAPSA-N. The full InChI is InChI=1S/C29H28N4O2/c1-20-17-33(19-30-20)26-13-12-21(16-27(26)34-2)15-23-9-6-14-32-18-28(35-31-29(23)32)25-11-5-8-22-7-3-4-10-24(22)25/h3-5,7-8,10-13,15-17,19,28H,6,9,14,18H2,1-2H3/b23-15+.
What are the key properties of (9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-naphthalen-1-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine?
(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-naphthalen-1-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine has a molecular weight of 464.57 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-naphthalen-1-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine is sourced from PubChem (CID 58528729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).