(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(pyridine-3-carbonyl)phenyl]methylidene]piperazine-2,5-dione

C25H23N5O3 — CID 53308084

IUPAC(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(pyridine-3-carbonyl)phenyl]methylidene]piperazine-2,5-dione
SMILESCC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2cccc(C(=O)c3cccnc3)c2)[nH]c1=O
InChIInChI=1S/C25H23N5O3/c1-25(2,3)22-18(27-14-28-22)12-20-24(33)29-19(23(32)30-20)11-15-6-4-7-16(10-15)21(31)17-8-5-9-26-13-17/h4-14H,1-3H3,(H,27,28)(H,29,33)(H,30,32)/b19-11-,20-12-
InChIKeyVOPAVQOZCBMWEJ-YZLQMOBTSA-N
MW441.49 g/mol
LogP1.37
Rot. Bonds4

About (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(pyridine-3-carbonyl)phenyl]methylidene]piperazine-2,5-dione

(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(pyridine-3-carbonyl)phenyl]methylidene]piperazine-2,5-dione (PubChem CID 53308084) has the molecular formula C25H23N5O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(pyridine-3-carbonyl)phenyl]methylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(pyridine-3-carbonyl)phenyl]methylidene]piperazine-2,5-dione
PubChem CID53308084
Molecular FormulaC25H23N5O3
Molecular Weight441.49 g/mol
Exact Mass441.18
IUPAC Name(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(pyridine-3-carbonyl)phenyl]methylidene]piperazine-2,5-dione
SMILESCC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2cccc(C(=O)c3cccnc3)c2)[nH]c1=O
InChIInChI=1S/C25H23N5O3/c1-25(2,3)22-18(27-14-28-22)12-20-24(33)29-19(23(32)30-20)11-15-6-4-7-16(10-15)21(31)17-8-5-9-26-13-17/h4-14H,1-3H3,(H,27,28)(H,29,33)(H,30,32)/b19-11-,20-12-
InChIKeyVOPAVQOZCBMWEJ-YZLQMOBTSA-N
XLogP1.37
TPSA124.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(pyridine-3-carbonyl)phenyl]methylidene]piperazine-2,5-dione 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 (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(pyridine-3-carbonyl)phenyl]methylidene]piperazine-2,5-dione?
The IUPAC name of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(pyridine-3-carbonyl)phenyl]methylidene]piperazine-2,5-dione (CID 53308084) is (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(pyridine-3-carbonyl)phenyl]methylidene]piperazine-2,5-dione.
What is the SMILES notation for (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(pyridine-3-carbonyl)phenyl]methylidene]piperazine-2,5-dione?
The canonical SMILES for (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(pyridine-3-carbonyl)phenyl]methylidene]piperazine-2,5-dione is CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2cccc(C(=O)c3cccnc3)c2)[nH]c1=O.
What is the InChIKey of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(pyridine-3-carbonyl)phenyl]methylidene]piperazine-2,5-dione?
The InChIKey is VOPAVQOZCBMWEJ-YZLQMOBTSA-N. The full InChI is InChI=1S/C25H23N5O3/c1-25(2,3)22-18(27-14-28-22)12-20-24(33)29-19(23(32)30-20)11-15-6-4-7-16(10-15)21(31)17-8-5-9-26-13-17/h4-14H,1-3H3,(H,27,28)(H,29,33)(H,30,32)/b19-11-,20-12-.
What are the key properties of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(pyridine-3-carbonyl)phenyl]methylidene]piperazine-2,5-dione?
(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(pyridine-3-carbonyl)phenyl]methylidene]piperazine-2,5-dione has a molecular weight of 441.49 g/mol, XLogP of 1.37, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(pyridine-3-carbonyl)phenyl]methylidene]piperazine-2,5-dione is sourced from PubChem (CID 53308084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).