(3Z,6S)-3-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]-6-propan-2-ylpiperazine-2,5-dione

C16H22N4O2 — CID 11358551

IUPAC(3Z,6S)-3-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]-6-propan-2-ylpiperazine-2,5-dione
SMILESC=CC(C)(C)c1[nH]cnc1/C=C1\NC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C16H22N4O2/c1-6-16(4,5)13-10(17-8-18-13)7-11-14(21)20-12(9(2)3)15(22)19-11/h6-9,12H,1H2,2-5H3,(H,17,18)(H,19,22)(H,20,21)/b11-7-/t12-/m0/s1
InChIKeyRSGRSUVVCYUKLM-RDQDRAATSA-N
MW302.38 g/mol
LogP1.48
Rot. Bonds4

About (3Z,6S)-3-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]-6-propan-2-ylpiperazine-2,5-dione

(3Z,6S)-3-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]-6-propan-2-ylpiperazine-2,5-dione (PubChem CID 11358551) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is (3Z,6S)-3-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]-6-propan-2-ylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3Z,6S)-3-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]-6-propan-2-ylpiperazine-2,5-dione
PubChem CID11358551
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name(3Z,6S)-3-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]-6-propan-2-ylpiperazine-2,5-dione
SMILESC=CC(C)(C)c1[nH]cnc1/C=C1\NC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C16H22N4O2/c1-6-16(4,5)13-10(17-8-18-13)7-11-14(21)20-12(9(2)3)15(22)19-11/h6-9,12H,1H2,2-5H3,(H,17,18)(H,19,22)(H,20,21)/b11-7-/t12-/m0/s1
InChIKeyRSGRSUVVCYUKLM-RDQDRAATSA-N
XLogP1.48
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,6S)-3-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]-6-propan-2-ylpiperazine-2,5-dione?
The IUPAC name of (3Z,6S)-3-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]-6-propan-2-ylpiperazine-2,5-dione (CID 11358551) is (3Z,6S)-3-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]-6-propan-2-ylpiperazine-2,5-dione.
What is the SMILES notation for (3Z,6S)-3-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]-6-propan-2-ylpiperazine-2,5-dione?
The canonical SMILES for (3Z,6S)-3-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]-6-propan-2-ylpiperazine-2,5-dione is C=CC(C)(C)c1[nH]cnc1/C=C1\NC(=O)[C@H](C(C)C)NC1=O.
What is the InChIKey of (3Z,6S)-3-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]-6-propan-2-ylpiperazine-2,5-dione?
The InChIKey is RSGRSUVVCYUKLM-RDQDRAATSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-6-16(4,5)13-10(17-8-18-13)7-11-14(21)20-12(9(2)3)15(22)19-11/h6-9,12H,1H2,2-5H3,(H,17,18)(H,19,22)(H,20,21)/b11-7-/t12-/m0/s1.
What are the key properties of (3Z,6S)-3-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]-6-propan-2-ylpiperazine-2,5-dione?
(3Z,6S)-3-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]-6-propan-2-ylpiperazine-2,5-dione has a molecular weight of 302.38 g/mol, XLogP of 1.48, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6S)-3-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]-6-propan-2-ylpiperazine-2,5-dione is sourced from PubChem (CID 11358551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).