(3Z,6Z)-3-[[5-cyclopropyl-2-(1-morpholin-3-ylpropyl)-1H-imidazol-4-yl]methylidene]-6-[[3-(4-fluorophenoxy)phenyl]methylidene]piperazine-2,5-dione

C31H32FN5O4 — CID 164563015

IUPAC(3Z,6Z)-3-[[5-cyclopropyl-2-(1-morpholin-3-ylpropyl)-1H-imidazol-4-yl]methylidene]-6-[[3-(4-fluorophenoxy)phenyl]methylidene]piperazine-2,5-dione
SMILESCCC(c1nc(/C=c2\[nH]c(=O)/c(=C/c3cccc(Oc4ccc(F)cc4)c3)[nH]c2=O)c(C2CC2)[nH]1)C1COCCN1
InChIInChI=1S/C31H32FN5O4/c1-2-23(27-17-40-13-12-33-27)29-34-24(28(37-29)19-6-7-19)16-26-31(39)35-25(30(38)36-26)15-18-4-3-5-22(14-18)41-21-10-8-20(32)9-11-21/h3-5,8-11,14-16,19,23,27,33H,2,6-7,12-13,17H2,1H3,(H,34,37)(H,35,39)(H,36,38)/b25-15-,26-16-
InChIKeyZMZKWSNZYNULJF-YXHOTNNGSA-N
MW557.63 g/mol
LogP2.73
Rot. Bonds8

About (3Z,6Z)-3-[[5-cyclopropyl-2-(1-morpholin-3-ylpropyl)-1H-imidazol-4-yl]methylidene]-6-[[3-(4-fluorophenoxy)phenyl]methylidene]piperazine-2,5-dione

(3Z,6Z)-3-[[5-cyclopropyl-2-(1-morpholin-3-ylpropyl)-1H-imidazol-4-yl]methylidene]-6-[[3-(4-fluorophenoxy)phenyl]methylidene]piperazine-2,5-dione (PubChem CID 164563015) has the molecular formula C31H32FN5O4 and a molecular weight of 557.63 g/mol. Its IUPAC name is (3Z,6Z)-3-[[5-cyclopropyl-2-(1-morpholin-3-ylpropyl)-1H-imidazol-4-yl]methylidene]-6-[[3-(4-fluorophenoxy)phenyl]methylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name(3Z,6Z)-3-[[5-cyclopropyl-2-(1-morpholin-3-ylpropyl)-1H-imidazol-4-yl]methylidene]-6-[[3-(4-fluorophenoxy)phenyl]methylidene]piperazine-2,5-dione
PubChem CID164563015
Molecular FormulaC31H32FN5O4
Molecular Weight557.63 g/mol
Exact Mass557.24
IUPAC Name(3Z,6Z)-3-[[5-cyclopropyl-2-(1-morpholin-3-ylpropyl)-1H-imidazol-4-yl]methylidene]-6-[[3-(4-fluorophenoxy)phenyl]methylidene]piperazine-2,5-dione
SMILESCCC(c1nc(/C=c2\[nH]c(=O)/c(=C/c3cccc(Oc4ccc(F)cc4)c3)[nH]c2=O)c(C2CC2)[nH]1)C1COCCN1
InChIInChI=1S/C31H32FN5O4/c1-2-23(27-17-40-13-12-33-27)29-34-24(28(37-29)19-6-7-19)16-26-31(39)35-25(30(38)36-26)15-18-4-3-5-22(14-18)41-21-10-8-20(32)9-11-21/h3-5,8-11,14-16,19,23,27,33H,2,6-7,12-13,17H2,1H3,(H,34,37)(H,35,39)(H,36,38)/b25-15-,26-16-
InChIKeyZMZKWSNZYNULJF-YXHOTNNGSA-N
XLogP2.73
TPSA124.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.63
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3Z,6Z)-3-[[5-cyclopropyl-2-(1-morpholin-3-ylpropyl)-1H-imidazol-4-yl]methylidene]-6-[[3-(4-fluorophenoxy)phenyl]methylidene]piperazine-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z,6Z)-3-[[5-cyclopropyl-2-(1-morpholin-3-ylpropyl)-1H-imidazol-4-yl]methylidene]-6-[[3-(4-fluorophenoxy)phenyl]methylidene]piperazine-2,5-dione?
The IUPAC name of (3Z,6Z)-3-[[5-cyclopropyl-2-(1-morpholin-3-ylpropyl)-1H-imidazol-4-yl]methylidene]-6-[[3-(4-fluorophenoxy)phenyl]methylidene]piperazine-2,5-dione (CID 164563015) is (3Z,6Z)-3-[[5-cyclopropyl-2-(1-morpholin-3-ylpropyl)-1H-imidazol-4-yl]methylidene]-6-[[3-(4-fluorophenoxy)phenyl]methylidene]piperazine-2,5-dione.
What is the SMILES notation for (3Z,6Z)-3-[[5-cyclopropyl-2-(1-morpholin-3-ylpropyl)-1H-imidazol-4-yl]methylidene]-6-[[3-(4-fluorophenoxy)phenyl]methylidene]piperazine-2,5-dione?
The canonical SMILES for (3Z,6Z)-3-[[5-cyclopropyl-2-(1-morpholin-3-ylpropyl)-1H-imidazol-4-yl]methylidene]-6-[[3-(4-fluorophenoxy)phenyl]methylidene]piperazine-2,5-dione is CCC(c1nc(/C=c2\[nH]c(=O)/c(=C/c3cccc(Oc4ccc(F)cc4)c3)[nH]c2=O)c(C2CC2)[nH]1)C1COCCN1.
What is the InChIKey of (3Z,6Z)-3-[[5-cyclopropyl-2-(1-morpholin-3-ylpropyl)-1H-imidazol-4-yl]methylidene]-6-[[3-(4-fluorophenoxy)phenyl]methylidene]piperazine-2,5-dione?
The InChIKey is ZMZKWSNZYNULJF-YXHOTNNGSA-N. The full InChI is InChI=1S/C31H32FN5O4/c1-2-23(27-17-40-13-12-33-27)29-34-24(28(37-29)19-6-7-19)16-26-31(39)35-25(30(38)36-26)15-18-4-3-5-22(14-18)41-21-10-8-20(32)9-11-21/h3-5,8-11,14-16,19,23,27,33H,2,6-7,12-13,17H2,1H3,(H,34,37)(H,35,39)(H,36,38)/b25-15-,26-16-.
What are the key properties of (3Z,6Z)-3-[[5-cyclopropyl-2-(1-morpholin-3-ylpropyl)-1H-imidazol-4-yl]methylidene]-6-[[3-(4-fluorophenoxy)phenyl]methylidene]piperazine-2,5-dione?
(3Z,6Z)-3-[[5-cyclopropyl-2-(1-morpholin-3-ylpropyl)-1H-imidazol-4-yl]methylidene]-6-[[3-(4-fluorophenoxy)phenyl]methylidene]piperazine-2,5-dione has a molecular weight of 557.63 g/mol, XLogP of 2.73, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6Z)-3-[[5-cyclopropyl-2-(1-morpholin-3-ylpropyl)-1H-imidazol-4-yl]methylidene]-6-[[3-(4-fluorophenoxy)phenyl]methylidene]piperazine-2,5-dione is sourced from PubChem (CID 164563015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).