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

C28H28N4O5 — CID 53308242

IUPAC(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(2,5-dimethoxybenzoyl)phenyl]methylidene]piperazine-2,5-dione
SMILESCOc1ccc(OC)c(C(=O)c2cccc(/C=c3\[nH]c(=O)/c(=C/c4nc[nH]c4C(C)(C)C)[nH]c3=O)c2)c1
InChIInChI=1S/C28H28N4O5/c1-28(2,3)25-20(29-15-30-25)14-22-27(35)31-21(26(34)32-22)12-16-7-6-8-17(11-16)24(33)19-13-18(36-4)9-10-23(19)37-5/h6-15H,1-5H3,(H,29,30)(H,31,35)(H,32,34)/b21-12-,22-14-
InChIKeyBYYSCIMPFHNQHJ-GWGAMZPFSA-N
MW500.56 g/mol
LogP1.99
Rot. Bonds6

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

(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(2,5-dimethoxybenzoyl)phenyl]methylidene]piperazine-2,5-dione (PubChem CID 53308242) has the molecular formula C28H28N4O5 and a molecular weight of 500.56 g/mol. Its IUPAC name is (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(2,5-dimethoxybenzoyl)phenyl]methylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(2,5-dimethoxybenzoyl)phenyl]methylidene]piperazine-2,5-dione
PubChem CID53308242
Molecular FormulaC28H28N4O5
Molecular Weight500.56 g/mol
Exact Mass500.21
IUPAC Name(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(2,5-dimethoxybenzoyl)phenyl]methylidene]piperazine-2,5-dione
SMILESCOc1ccc(OC)c(C(=O)c2cccc(/C=c3\[nH]c(=O)/c(=C/c4nc[nH]c4C(C)(C)C)[nH]c3=O)c2)c1
InChIInChI=1S/C28H28N4O5/c1-28(2,3)25-20(29-15-30-25)14-22-27(35)31-21(26(34)32-22)12-16-7-6-8-17(11-16)24(33)19-13-18(36-4)9-10-23(19)37-5/h6-15H,1-5H3,(H,29,30)(H,31,35)(H,32,34)/b21-12-,22-14-
InChIKeyBYYSCIMPFHNQHJ-GWGAMZPFSA-N
XLogP1.99
TPSA129.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3-benzoylphenyl)methylidene]-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione
CID 74385462
(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(3-chlorobenzoyl)phenyl]methylidene]piperazine-2,5-dione
CID 53308157
(3Z,6Z)-3-[[3-(4-bromobenzoyl)phenyl]methylidene]-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione
CID 53307172
(3Z,6Z)-3-[(E)-3-(3-benzoylphenyl)prop-2-enylidene]-6-[(E)-3-(5-tert-butyl-1H-imidazol-4-yl)prop-2-enylidene]piperazine-2,5-dione
CID 142321569
(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(2,3-dimethylphenyl)methylidene]piperazine-2,5-dione
CID 58649700
(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(3-methoxythiophen-2-yl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid
CID 134137969
(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(pyridin-3-ylmethylidene)piperazine-2,5-dione;bis(2,2,2-trifluoroacetic acid)
CID 134154528
(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(E)-3-(3-methylphenyl)prop-2-enylidene]piperazine-2,5-dione
CID 166987529
3-[[3-(4-fluorobenzoyl)phenyl]methylidene]-6-[(5-methoxy-2-pyridinyl)methylidene]piperazine-2,5-dione
CID 175979321
(3E,6E)-3-benzylidene-6-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]piperazine-2,5-dione
CID 23404655
3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-methylidenepiperazine-2,5-dione
CID 140873587
(2,5-dimethoxyphenyl)-(3-iodophenyl)methanone
CID 43337349

Frequently Asked Questions

What is the IUPAC name of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(2,5-dimethoxybenzoyl)phenyl]methylidene]piperazine-2,5-dione?
The IUPAC name of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(2,5-dimethoxybenzoyl)phenyl]methylidene]piperazine-2,5-dione (CID 53308242) is (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(2,5-dimethoxybenzoyl)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-(2,5-dimethoxybenzoyl)phenyl]methylidene]piperazine-2,5-dione?
The canonical SMILES for (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(2,5-dimethoxybenzoyl)phenyl]methylidene]piperazine-2,5-dione is COc1ccc(OC)c(C(=O)c2cccc(/C=c3\[nH]c(=O)/c(=C/c4nc[nH]c4C(C)(C)C)[nH]c3=O)c2)c1.
What is the InChIKey of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(2,5-dimethoxybenzoyl)phenyl]methylidene]piperazine-2,5-dione?
The InChIKey is BYYSCIMPFHNQHJ-GWGAMZPFSA-N. The full InChI is InChI=1S/C28H28N4O5/c1-28(2,3)25-20(29-15-30-25)14-22-27(35)31-21(26(34)32-22)12-16-7-6-8-17(11-16)24(33)19-13-18(36-4)9-10-23(19)37-5/h6-15H,1-5H3,(H,29,30)(H,31,35)(H,32,34)/b21-12-,22-14-.
What are the key properties of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(2,5-dimethoxybenzoyl)phenyl]methylidene]piperazine-2,5-dione?
(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(2,5-dimethoxybenzoyl)phenyl]methylidene]piperazine-2,5-dione has a molecular weight of 500.56 g/mol, XLogP of 1.99, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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-(2,5-dimethoxybenzoyl)phenyl]methylidene]piperazine-2,5-dione is sourced from PubChem (CID 53308242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).