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

C16H22N4O2 — CID 6442645

IUPAC(3Z,6S)-3-[[2-(3-methylbut-2-enyl)-1H-imidazol-5-yl]methylidene]-6-propan-2-ylpiperazine-2,5-dione
SMILESCC(C)=CCc1ncc(/C=C2\NC(=O)[C@H](C(C)C)NC2=O)[nH]1
InChIInChI=1S/C16H22N4O2/c1-9(2)5-6-13-17-8-11(18-13)7-12-15(21)20-14(10(3)4)16(22)19-12/h5,7-8,10,14H,6H2,1-4H3,(H,17,18)(H,19,22)(H,20,21)/b12-7-/t14-/m0/s1
InChIKeyCQRQHABGNBHMFC-VDBIKXPHSA-N
MW302.38 g/mol
LogP1.53
Rot. Bonds4

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

(3Z,6S)-3-[[2-(3-methylbut-2-enyl)-1H-imidazol-5-yl]methylidene]-6-propan-2-ylpiperazine-2,5-dione (PubChem CID 6442645) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is (3Z,6S)-3-[[2-(3-methylbut-2-enyl)-1H-imidazol-5-yl]methylidene]-6-propan-2-ylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3Z,6S)-3-[[2-(3-methylbut-2-enyl)-1H-imidazol-5-yl]methylidene]-6-propan-2-ylpiperazine-2,5-dione
PubChem CID6442645
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name(3Z,6S)-3-[[2-(3-methylbut-2-enyl)-1H-imidazol-5-yl]methylidene]-6-propan-2-ylpiperazine-2,5-dione
SMILESCC(C)=CCc1ncc(/C=C2\NC(=O)[C@H](C(C)C)NC2=O)[nH]1
InChIInChI=1S/C16H22N4O2/c1-9(2)5-6-13-17-8-11(18-13)7-12-15(21)20-14(10(3)4)16(22)19-12/h5,7-8,10,14H,6H2,1-4H3,(H,17,18)(H,19,22)(H,20,21)/b12-7-/t14-/m0/s1
InChIKeyCQRQHABGNBHMFC-VDBIKXPHSA-N
XLogP1.53
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 ≤ 51.53
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-[[2-(3-methylbut-2-enyl)-1H-imidazol-5-yl]methylidene]-6-propan-2-ylpiperazine-2,5-dione?
The IUPAC name of (3Z,6S)-3-[[2-(3-methylbut-2-enyl)-1H-imidazol-5-yl]methylidene]-6-propan-2-ylpiperazine-2,5-dione (CID 6442645) is (3Z,6S)-3-[[2-(3-methylbut-2-enyl)-1H-imidazol-5-yl]methylidene]-6-propan-2-ylpiperazine-2,5-dione.
What is the SMILES notation for (3Z,6S)-3-[[2-(3-methylbut-2-enyl)-1H-imidazol-5-yl]methylidene]-6-propan-2-ylpiperazine-2,5-dione?
The canonical SMILES for (3Z,6S)-3-[[2-(3-methylbut-2-enyl)-1H-imidazol-5-yl]methylidene]-6-propan-2-ylpiperazine-2,5-dione is CC(C)=CCc1ncc(/C=C2\NC(=O)[C@H](C(C)C)NC2=O)[nH]1.
What is the InChIKey of (3Z,6S)-3-[[2-(3-methylbut-2-enyl)-1H-imidazol-5-yl]methylidene]-6-propan-2-ylpiperazine-2,5-dione?
The InChIKey is CQRQHABGNBHMFC-VDBIKXPHSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-9(2)5-6-13-17-8-11(18-13)7-12-15(21)20-14(10(3)4)16(22)19-12/h5,7-8,10,14H,6H2,1-4H3,(H,17,18)(H,19,22)(H,20,21)/b12-7-/t14-/m0/s1.
What are the key properties of (3Z,6S)-3-[[2-(3-methylbut-2-enyl)-1H-imidazol-5-yl]methylidene]-6-propan-2-ylpiperazine-2,5-dione?
(3Z,6S)-3-[[2-(3-methylbut-2-enyl)-1H-imidazol-5-yl]methylidene]-6-propan-2-ylpiperazine-2,5-dione has a molecular weight of 302.38 g/mol, XLogP of 1.53, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6S)-3-[[2-(3-methylbut-2-enyl)-1H-imidazol-5-yl]methylidene]-6-propan-2-ylpiperazine-2,5-dione is sourced from PubChem (CID 6442645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).