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

C31H33FN6O3 — CID 167152812

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

(3Z,6Z)-3-[[5-cyclopropyl-1-(3-piperazin-1-ylpropyl)imidazol-4-yl]methylidene]-6-[[3-(4-fluorophenoxy)phenyl]methylidene]piperazine-2,5-dione (PubChem CID 167152812) has the molecular formula C31H33FN6O3 and a molecular weight of 556.64 g/mol. Its IUPAC name is (3Z,6Z)-3-[[5-cyclopropyl-1-(3-piperazin-1-ylpropyl)imidazol-4-yl]methylidene]-6-[[3-(4-fluorophenoxy)phenyl]methylidene]piperazine-2,5-dione.

Molecular Properties

• Compound Name: (3Z,6Z)-3-[[5-cyclopropyl-1-(3-piperazin-1-ylpropyl)imidazol-4-yl]methylidene]-6-[[3-(4-fluorophenoxy)phenyl]methylidene]piperazine-2,5-dione
• PubChem CID: 167152812
• Molecular Formula: C31H33FN6O3
• Molecular Weight: 556.64 g/mol
• Exact Mass: 556.26
• IUPAC Name: (3Z,6Z)-3-[[5-cyclopropyl-1-(3-piperazin-1-ylpropyl)imidazol-4-yl]methylidene]-6-[[3-(4-fluorophenoxy)phenyl]methylidene]piperazine-2,5-dione
• SMILES: O=c1[nH]/c(=C\c2ncn(CCCN3CCNCC3)c2C2CC2)c(=O)[nH]/c1=C\c1cccc(Oc2ccc(F)cc2)c1
• InChI: InChI=1S/C31H33FN6O3/c32-23-7-9-24(10-8-23)41-25-4-1-3-21(17-25)18-27-30(39)36-28(31(40)35-27)19-26-29(22-5-6-22)38(20-34-26)14-2-13-37-15-11-33-12-16-37/h1,3-4,7-10,17-20,22,33H,2,5-6,11-16H2,(H,35,40)(H,36,39)/b27-18-,28-19-
• InChIKey: RILSCBAMUCQDIZ-XROAYDFBSA-N
• XLogP: 2.02
• TPSA: 108.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.64
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3Z,6Z)-3-[[5-cyclopropyl-1-(3-piperazin-1-ylpropyl)imidazol-4-yl]methylidene]-6-[[3-(4-fluorophenoxy)phenyl]methylidene]piperazine-2,5-dione?

The IUPAC name of (3Z,6Z)-3-[[5-cyclopropyl-1-(3-piperazin-1-ylpropyl)imidazol-4-yl]methylidene]-6-[[3-(4-fluorophenoxy)phenyl]methylidene]piperazine-2,5-dione (CID 167152812) is (3Z,6Z)-3-[[5-cyclopropyl-1-(3-piperazin-1-ylpropyl)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-1-(3-piperazin-1-ylpropyl)imidazol-4-yl]methylidene]-6-[[3-(4-fluorophenoxy)phenyl]methylidene]piperazine-2,5-dione?

The canonical SMILES for (3Z,6Z)-3-[[5-cyclopropyl-1-(3-piperazin-1-ylpropyl)imidazol-4-yl]methylidene]-6-[[3-(4-fluorophenoxy)phenyl]methylidene]piperazine-2,5-dione is O=c1[nH]/c(=C\c2ncn(CCCN3CCNCC3)c2C2CC2)c(=O)[nH]/c1=C\c1cccc(Oc2ccc(F)cc2)c1.

What is the InChIKey of (3Z,6Z)-3-[[5-cyclopropyl-1-(3-piperazin-1-ylpropyl)imidazol-4-yl]methylidene]-6-[[3-(4-fluorophenoxy)phenyl]methylidene]piperazine-2,5-dione?

The InChIKey is RILSCBAMUCQDIZ-XROAYDFBSA-N. The full InChI is InChI=1S/C31H33FN6O3/c32-23-7-9-24(10-8-23)41-25-4-1-3-21(17-25)18-27-30(39)36-28(31(40)35-27)19-26-29(22-5-6-22)38(20-34-26)14-2-13-37-15-11-33-12-16-37/h1,3-4,7-10,17-20,22,33H,2,5-6,11-16H2,(H,35,40)(H,36,39)/b27-18-,28-19-.

What are the key properties of (3Z,6Z)-3-[[5-cyclopropyl-1-(3-piperazin-1-ylpropyl)imidazol-4-yl]methylidene]-6-[[3-(4-fluorophenoxy)phenyl]methylidene]piperazine-2,5-dione?

(3Z,6Z)-3-[[5-cyclopropyl-1-(3-piperazin-1-ylpropyl)imidazol-4-yl]methylidene]-6-[[3-(4-fluorophenoxy)phenyl]methylidene]piperazine-2,5-dione has a molecular weight of 556.64 g/mol, XLogP of 2.02, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,6Z)-3-[[5-cyclopropyl-1-(3-piperazin-1-ylpropyl)imidazol-4-yl]methylidene]-6-[[3-(4-fluorophenoxy)phenyl]methylidene]piperazine-2,5-dione is sourced from PubChem (CID 167152812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).