N-ethyl-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]acetamide

C23H29N5O3 — CID 58528716

IUPACN-ethyl-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]acetamide
SMILESCCNC(=O)C[C@H]1CON=C2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)CCCN21
InChIInChI=1S/C23H29N5O3/c1-4-24-22(29)12-19-14-31-26-23-18(6-5-9-28(19)23)10-17-7-8-20(21(11-17)30-3)27-13-16(2)25-15-27/h7-8,10-11,13,15,19H,4-6,9,12,14H2,1-3H3,(H,24,29)/b18-10+/t19-/m0/s1
InChIKeyCQSYSWUSEGMYJZ-VBIXMBBUSA-N
MW423.52 g/mol
LogP2.91
Rot. Bonds6

About N-ethyl-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]acetamide

N-ethyl-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]acetamide (PubChem CID 58528716) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is N-ethyl-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]acetamide.

Molecular Properties

Compound NameN-ethyl-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]acetamide
PubChem CID58528716
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC NameN-ethyl-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]acetamide
SMILESCCNC(=O)C[C@H]1CON=C2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)CCCN21
InChIInChI=1S/C23H29N5O3/c1-4-24-22(29)12-19-14-31-26-23-18(6-5-9-28(19)23)10-17-7-8-20(21(11-17)30-3)27-13-16(2)25-15-27/h7-8,10-11,13,15,19H,4-6,9,12,14H2,1-3H3,(H,24,29)/b18-10+/t19-/m0/s1
InChIKeyCQSYSWUSEGMYJZ-VBIXMBBUSA-N
XLogP2.91
TPSA80.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-ethyl-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]acetamide with MolForge

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Related Compounds

N,N-diethyl-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]acetamide
CID 58528768
N-(4-fluorophenyl)-2-[(4S)-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]acetamide
CID 123371322
1-[(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]-2-methylpropan-2-ol
CID 46203931
(4S,9E)-4-(2,2-dimethylpropyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 90045748
(4S)-4-benzyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 123346936
N-[[(4S)-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]methyl]-1-phenylcyclopentane-1-carboxamide
CID 123715289
(4S)-4-[(4-fluorophenoxy)methyl]-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 123859186
(4R,9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-[(4-methylphenyl)sulfanylmethyl]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 90045772
(4S,9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 46206542
(4S)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-phenyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 123814568
(4S,9E)-4-(3,5-dichlorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 58528761
4-(3,5-dichlorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 75147536

Frequently Asked Questions

What is the IUPAC name of N-ethyl-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]acetamide?
The IUPAC name of N-ethyl-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]acetamide (CID 58528716) is N-ethyl-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]acetamide.
What is the SMILES notation for N-ethyl-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]acetamide?
The canonical SMILES for N-ethyl-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]acetamide is CCNC(=O)C[C@H]1CON=C2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)CCCN21.
What is the InChIKey of N-ethyl-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]acetamide?
The InChIKey is CQSYSWUSEGMYJZ-VBIXMBBUSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-4-24-22(29)12-19-14-31-26-23-18(6-5-9-28(19)23)10-17-7-8-20(21(11-17)30-3)27-13-16(2)25-15-27/h7-8,10-11,13,15,19H,4-6,9,12,14H2,1-3H3,(H,24,29)/b18-10+/t19-/m0/s1.
What are the key properties of N-ethyl-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]acetamide?
N-ethyl-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]acetamide has a molecular weight of 423.52 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-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]acetamide is sourced from PubChem (CID 58528716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).