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

C17H20N6O2 — CID 58649697

IUPAC(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-methyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione
SMILESCc1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2nc[nH]c2C(C)(C)C)[nH]c1=O
InChIInChI=1S/C17H20N6O2/c1-9-10(19-7-18-9)5-12-15(24)23-13(16(25)22-12)6-11-14(17(2,3)4)21-8-20-11/h5-8H,1-4H3,(H,18,19)(H,20,21)(H,22,25)(H,23,24)/b12-5-,13-6-
InChIKeyHDOWPTGKWPHXEY-VFWKFLPVSA-N
MW340.39 g/mol
LogP-0.23
Rot. Bonds2

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

(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-methyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione (PubChem CID 58649697) has the molecular formula C17H20N6O2 and a molecular weight of 340.39 g/mol. Its IUPAC name is (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-methyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-methyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione
PubChem CID58649697
Molecular FormulaC17H20N6O2
Molecular Weight340.39 g/mol
Exact Mass340.16
IUPAC Name(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-methyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione
SMILESCc1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2nc[nH]c2C(C)(C)C)[nH]c1=O
InChIInChI=1S/C17H20N6O2/c1-9-10(19-7-18-9)5-12-15(24)23-13(16(25)22-12)6-11-14(17(2,3)4)21-8-20-11/h5-8H,1-4H3,(H,18,19)(H,20,21)(H,22,25)(H,23,24)/b12-5-,13-6-
InChIKeyHDOWPTGKWPHXEY-VFWKFLPVSA-N
XLogP-0.23
TPSA123.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 5-0.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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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-[(5-methyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione?
The IUPAC name of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-methyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione (CID 58649697) is (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-methyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione.
What is the SMILES notation for (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-methyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione?
The canonical SMILES for (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-methyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione is Cc1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2nc[nH]c2C(C)(C)C)[nH]c1=O.
What is the InChIKey of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-methyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione?
The InChIKey is HDOWPTGKWPHXEY-VFWKFLPVSA-N. The full InChI is InChI=1S/C17H20N6O2/c1-9-10(19-7-18-9)5-12-15(24)23-13(16(25)22-12)6-11-14(17(2,3)4)21-8-20-11/h5-8H,1-4H3,(H,18,19)(H,20,21)(H,22,25)(H,23,24)/b12-5-,13-6-.
What are the key properties of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-methyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione?
(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-methyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione has a molecular weight of 340.39 g/mol, XLogP of -0.23, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-methyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione is sourced from PubChem (CID 58649697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).