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

C26H33N5O3 — CID 58528743

IUPAC2-[(4S,9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-4-yl]-1-piperidin-1-ylethanone
SMILESCOc1cc(/C=C2\CCCN3C2=NOC[C@@H]3CC(=O)N2CCCCC2)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H33N5O3/c1-19-16-30(18-27-19)23-9-8-20(14-24(23)33-2)13-21-7-6-12-31-22(17-34-28-26(21)31)15-25(32)29-10-4-3-5-11-29/h8-9,13-14,16,18,22H,3-7,10-12,15,17H2,1-2H3/b21-13+/t22-/m0/s1
InChIKeyOZZJJWOEGIXICC-JFLYLQGUSA-N
MW463.58 g/mol
LogP3.78
Rot. Bonds5

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

2-[(4S,9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-4-yl]-1-piperidin-1-ylethanone (PubChem CID 58528743) has the molecular formula C26H33N5O3 and a molecular weight of 463.58 g/mol. Its IUPAC name is 2-[(4S,9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-4-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(4S,9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-4-yl]-1-piperidin-1-ylethanone
PubChem CID58528743
Molecular FormulaC26H33N5O3
Molecular Weight463.58 g/mol
Exact Mass463.26
IUPAC Name2-[(4S,9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-4-yl]-1-piperidin-1-ylethanone
SMILESCOc1cc(/C=C2\CCCN3C2=NOC[C@@H]3CC(=O)N2CCCCC2)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H33N5O3/c1-19-16-30(18-27-19)23-9-8-20(14-24(23)33-2)13-21-7-6-12-31-22(17-34-28-26(21)31)15-25(32)29-10-4-3-5-11-29/h8-9,13-14,16,18,22H,3-7,10-12,15,17H2,1-2H3/b21-13+/t22-/m0/s1
InChIKeyOZZJJWOEGIXICC-JFLYLQGUSA-N
XLogP3.78
TPSA72.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(4S,9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-4-yl]-1-piperidin-1-ylethanone 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 2-[(4S,9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-4-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(4S,9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-4-yl]-1-piperidin-1-ylethanone (CID 58528743) is 2-[(4S,9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-4-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(4S,9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-4-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(4S,9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-4-yl]-1-piperidin-1-ylethanone is COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3CC(=O)N2CCCCC2)ccc1-n1cnc(C)c1.
What is the InChIKey of 2-[(4S,9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-4-yl]-1-piperidin-1-ylethanone?
The InChIKey is OZZJJWOEGIXICC-JFLYLQGUSA-N. The full InChI is InChI=1S/C26H33N5O3/c1-19-16-30(18-27-19)23-9-8-20(14-24(23)33-2)13-21-7-6-12-31-22(17-34-28-26(21)31)15-25(32)29-10-4-3-5-11-29/h8-9,13-14,16,18,22H,3-7,10-12,15,17H2,1-2H3/b21-13+/t22-/m0/s1.
What are the key properties of 2-[(4S,9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-4-yl]-1-piperidin-1-ylethanone?
2-[(4S,9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-4-yl]-1-piperidin-1-ylethanone has a molecular weight of 463.58 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-4-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 58528743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).