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

C21H24N4O4 — CID 56955157

IUPAC(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(2,3-dimethoxyphenyl)methylidene]piperazine-2,5-dione
SMILESCOc1cccc(/C=c2\[nH]c(=O)/c(=C/c3nc[nH]c3C(C)(C)C)[nH]c2=O)c1OC
InChIInChI=1S/C21H24N4O4/c1-21(2,3)18-13(22-11-23-18)10-15-20(27)24-14(19(26)25-15)9-12-7-6-8-16(28-4)17(12)29-5/h6-11H,1-5H3,(H,22,23)(H,24,27)(H,25,26)/b14-9-,15-10-
InChIKeyPQMDONJRYWSTIH-TYPNBTCFSA-N
MW396.45 g/mol
LogP0.76
Rot. Bonds4

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

(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(2,3-dimethoxyphenyl)methylidene]piperazine-2,5-dione (PubChem CID 56955157) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(2,3-dimethoxyphenyl)methylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(2,3-dimethoxyphenyl)methylidene]piperazine-2,5-dione
PubChem CID56955157
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(2,3-dimethoxyphenyl)methylidene]piperazine-2,5-dione
SMILESCOc1cccc(/C=c2\[nH]c(=O)/c(=C/c3nc[nH]c3C(C)(C)C)[nH]c2=O)c1OC
InChIInChI=1S/C21H24N4O4/c1-21(2,3)18-13(22-11-23-18)10-15-20(27)24-14(19(26)25-15)9-12-7-6-8-16(28-4)17(12)29-5/h6-11H,1-5H3,(H,22,23)(H,24,27)(H,25,26)/b14-9-,15-10-
InChIKeyPQMDONJRYWSTIH-TYPNBTCFSA-N
XLogP0.76
TPSA112.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(2,3-dimethoxyphenyl)methylidene]piperazine-2,5-dione?
The IUPAC name of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(2,3-dimethoxyphenyl)methylidene]piperazine-2,5-dione (CID 56955157) is (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(2,3-dimethoxyphenyl)methylidene]piperazine-2,5-dione.
What is the SMILES notation for (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(2,3-dimethoxyphenyl)methylidene]piperazine-2,5-dione?
The canonical SMILES for (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(2,3-dimethoxyphenyl)methylidene]piperazine-2,5-dione is COc1cccc(/C=c2\[nH]c(=O)/c(=C/c3nc[nH]c3C(C)(C)C)[nH]c2=O)c1OC.
What is the InChIKey of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(2,3-dimethoxyphenyl)methylidene]piperazine-2,5-dione?
The InChIKey is PQMDONJRYWSTIH-TYPNBTCFSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-21(2,3)18-13(22-11-23-18)10-15-20(27)24-14(19(26)25-15)9-12-7-6-8-16(28-4)17(12)29-5/h6-11H,1-5H3,(H,22,23)(H,24,27)(H,25,26)/b14-9-,15-10-.
What are the key properties of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(2,3-dimethoxyphenyl)methylidene]piperazine-2,5-dione?
(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(2,3-dimethoxyphenyl)methylidene]piperazine-2,5-dione has a molecular weight of 396.45 g/mol, XLogP of 0.76, 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-[(2,3-dimethoxyphenyl)methylidene]piperazine-2,5-dione is sourced from PubChem (CID 56955157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).