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

C25H23N5O3 — CID 53308083

IUPAC(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(pyridine-2-carbonyl)phenyl]methylidene]piperazine-2,5-dione
SMILESCC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2cccc(C(=O)c3ccccn3)c2)[nH]c1=O
InChIInChI=1S/C25H23N5O3/c1-25(2,3)22-18(27-14-28-22)13-20-24(33)29-19(23(32)30-20)12-15-7-6-8-16(11-15)21(31)17-9-4-5-10-26-17/h4-14H,1-3H3,(H,27,28)(H,29,33)(H,30,32)/b19-12-,20-13-
InChIKeyUVFAIHBUXCRBKI-YXZJEIOKSA-N
MW441.49 g/mol
LogP1.37
Rot. Bonds4

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

(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(pyridine-2-carbonyl)phenyl]methylidene]piperazine-2,5-dione (PubChem CID 53308083) 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-2-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-2-carbonyl)phenyl]methylidene]piperazine-2,5-dione
PubChem CID53308083
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-2-carbonyl)phenyl]methylidene]piperazine-2,5-dione
SMILESCC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2cccc(C(=O)c3ccccn3)c2)[nH]c1=O
InChIInChI=1S/C25H23N5O3/c1-25(2,3)22-18(27-14-28-22)13-20-24(33)29-19(23(32)30-20)12-15-7-6-8-16(11-15)21(31)17-9-4-5-10-26-17/h4-14H,1-3H3,(H,27,28)(H,29,33)(H,30,32)/b19-12-,20-13-
InChIKeyUVFAIHBUXCRBKI-YXZJEIOKSA-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-2-carbonyl)phenyl]methylidene]piperazine-2,5-dione with MolForge

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Related Compounds

IN-1130
CID 11676119
(3Z,6Z)-3-[(4-tert-butyl-1H-imidazol-5-yl)methylidene]-6-[[3-(phenylcarbonyl)phenyl]methylidene]piperazine-2,5-dione
CID 25003539
(3Z,6Z)-3-((5-(1,1-Dimethylethyl)-1H-imidazol-4-yl)methylene)-6-((3-(4-fluorobenzoyl)phenyl)methylene)-2,5-piperazinedione
CID 53307171
Piperazine, 1-(3-((1-methylethyl)amino)-2-pyridinyl)-4-((5-methyl-1H-indol-2-yl)carbonyl)-
CID 453386
2-[2-(benzylamino)pyrimidin-4-yl]-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 11267154
4-Pyrimidinecarboxamide,2-amino-6-(2-methylphenyl)-n-[(3-methyl-2-pyridinyl)methyl]-
CID 11302050
4-Pyrimidinecarboxamide,2-amino-6-(3-cyanophenyl)-n-(2-pyridinylmethyl)-
CID 11427490
4-methyl-1-oxo-N-pyrazin-2-yl-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide
CID 15952051
4-Pyrimidinecarboxamide,2-amino-6-phenyl-n-(2-pyridinylmethyl)-
CID 44520942
4-Pyrimidinecarboxamide,2-amino-6-(2-methylphenyl)-n-(2-pyridinylmethyl)-
CID 44520947
4-Pyrimidinecarboxamide,2-amino-6-(3-methylphenyl)-n-(2-pyridinylmethyl)-
CID 44520948
4-Pyrimidinecarboxamide,2-amino-6-(4-methylphenyl)-n-(2-pyridinylmethyl)-
CID 44520949

Frequently Asked Questions

What is the IUPAC name of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(pyridine-2-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-2-carbonyl)phenyl]methylidene]piperazine-2,5-dione (CID 53308083) is (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(pyridine-2-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-2-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-2-carbonyl)phenyl]methylidene]piperazine-2,5-dione is CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2cccc(C(=O)c3ccccn3)c2)[nH]c1=O.
What is the InChIKey of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(pyridine-2-carbonyl)phenyl]methylidene]piperazine-2,5-dione?
The InChIKey is UVFAIHBUXCRBKI-YXZJEIOKSA-N. The full InChI is InChI=1S/C25H23N5O3/c1-25(2,3)22-18(27-14-28-22)13-20-24(33)29-19(23(32)30-20)12-15-7-6-8-16(11-15)21(31)17-9-4-5-10-26-17/h4-14H,1-3H3,(H,27,28)(H,29,33)(H,30,32)/b19-12-,20-13-.
What are the key properties of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(pyridine-2-carbonyl)phenyl]methylidene]piperazine-2,5-dione?
(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(pyridine-2-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-2-carbonyl)phenyl]methylidene]piperazine-2,5-dione is sourced from PubChem (CID 53308083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).