(3Z,6Z)-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-3-[(2,6-dimethylphenyl)methylidene]-5-hydroxypiperazin-2-one

C21H26N4O2 — CID 163828378

IUPAC(3Z,6Z)-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-3-[(2,6-dimethylphenyl)methylidene]-5-hydroxypiperazin-2-one
SMILESCc1cccc(C)c1/C=C1\NC(O)/C(=C/c2nc[nH]c2C(C)(C)C)NC1=O
InChIInChI=1S/C21H26N4O2/c1-12-7-6-8-13(2)14(12)9-16-19(26)25-17(20(27)24-16)10-15-18(21(3,4)5)23-11-22-15/h6-11,20,24,27H,1-5H3,(H,22,23)(H,25,26)/b16-9-,17-10-
InChIKeyOBNFOQNTJUPFHK-CQRYCMKKSA-N
MW366.47 g/mol
LogP2.74
Rot. Bonds2

About (3Z,6Z)-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-3-[(2,6-dimethylphenyl)methylidene]-5-hydroxypiperazin-2-one

(3Z,6Z)-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-3-[(2,6-dimethylphenyl)methylidene]-5-hydroxypiperazin-2-one (PubChem CID 163828378) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is (3Z,6Z)-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-3-[(2,6-dimethylphenyl)methylidene]-5-hydroxypiperazin-2-one.

Molecular Properties

Compound Name(3Z,6Z)-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-3-[(2,6-dimethylphenyl)methylidene]-5-hydroxypiperazin-2-one
PubChem CID163828378
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name(3Z,6Z)-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-3-[(2,6-dimethylphenyl)methylidene]-5-hydroxypiperazin-2-one
SMILESCc1cccc(C)c1/C=C1\NC(O)/C(=C/c2nc[nH]c2C(C)(C)C)NC1=O
InChIInChI=1S/C21H26N4O2/c1-12-7-6-8-13(2)14(12)9-16-19(26)25-17(20(27)24-16)10-15-18(21(3,4)5)23-11-22-15/h6-11,20,24,27H,1-5H3,(H,22,23)(H,25,26)/b16-9-,17-10-
InChIKeyOBNFOQNTJUPFHK-CQRYCMKKSA-N
XLogP2.74
TPSA90.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,6Z)-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-3-[(2,6-dimethylphenyl)methylidene]-5-hydroxypiperazin-2-one?
The IUPAC name of (3Z,6Z)-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-3-[(2,6-dimethylphenyl)methylidene]-5-hydroxypiperazin-2-one (CID 163828378) is (3Z,6Z)-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-3-[(2,6-dimethylphenyl)methylidene]-5-hydroxypiperazin-2-one.
What is the SMILES notation for (3Z,6Z)-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-3-[(2,6-dimethylphenyl)methylidene]-5-hydroxypiperazin-2-one?
The canonical SMILES for (3Z,6Z)-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-3-[(2,6-dimethylphenyl)methylidene]-5-hydroxypiperazin-2-one is Cc1cccc(C)c1/C=C1\NC(O)/C(=C/c2nc[nH]c2C(C)(C)C)NC1=O.
What is the InChIKey of (3Z,6Z)-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-3-[(2,6-dimethylphenyl)methylidene]-5-hydroxypiperazin-2-one?
The InChIKey is OBNFOQNTJUPFHK-CQRYCMKKSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-12-7-6-8-13(2)14(12)9-16-19(26)25-17(20(27)24-16)10-15-18(21(3,4)5)23-11-22-15/h6-11,20,24,27H,1-5H3,(H,22,23)(H,25,26)/b16-9-,17-10-.
What are the key properties of (3Z,6Z)-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-3-[(2,6-dimethylphenyl)methylidene]-5-hydroxypiperazin-2-one?
(3Z,6Z)-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-3-[(2,6-dimethylphenyl)methylidene]-5-hydroxypiperazin-2-one has a molecular weight of 366.47 g/mol, XLogP of 2.74, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6Z)-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-3-[(2,6-dimethylphenyl)methylidene]-5-hydroxypiperazin-2-one is sourced from PubChem (CID 163828378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).