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

C18H21N5O2 — CID 21031397

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

(3E,6E)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(1-methylpyrrol-2-yl)methylidene]piperazine-2,5-dione (PubChem CID 21031397) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is (3E,6E)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(1-methylpyrrol-2-yl)methylidene]piperazine-2,5-dione.

Molecular Properties

• Compound Name: (3E,6E)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(1-methylpyrrol-2-yl)methylidene]piperazine-2,5-dione
• PubChem CID: 21031397
• Molecular Formula: C18H21N5O2
• Molecular Weight: 339.40 g/mol
• Exact Mass: 339.17
• IUPAC Name: (3E,6E)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(1-methylpyrrol-2-yl)methylidene]piperazine-2,5-dione
• SMILES: Cn1cccc1/C=c1/[nH]c(=O)/c(=C\c2nc[nH]c2C(C)(C)C)[nH]c1=O
• InChI: InChI=1S/C18H21N5O2/c1-18(2,3)15-12(19-10-20-15)9-14-17(25)21-13(16(24)22-14)8-11-6-5-7-23(11)4/h5-10H,1-4H3,(H,19,20)(H,21,25)(H,22,24)/b13-8+,14-9+
• InChIKey: NVCRXJPNGIMSHM-UQNWOCKMSA-N
• XLogP: 0.08
• TPSA: 99.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	339.40
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3E,6E)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(1-methylpyrrol-2-yl)methylidene]piperazine-2,5-dione?

The IUPAC name of (3E,6E)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(1-methylpyrrol-2-yl)methylidene]piperazine-2,5-dione (CID 21031397) is (3E,6E)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(1-methylpyrrol-2-yl)methylidene]piperazine-2,5-dione.

What is the SMILES notation for (3E,6E)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(1-methylpyrrol-2-yl)methylidene]piperazine-2,5-dione?

The canonical SMILES for (3E,6E)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(1-methylpyrrol-2-yl)methylidene]piperazine-2,5-dione is Cn1cccc1/C=c1/[nH]c(=O)/c(=C\c2nc[nH]c2C(C)(C)C)[nH]c1=O.

What is the InChIKey of (3E,6E)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(1-methylpyrrol-2-yl)methylidene]piperazine-2,5-dione?

The InChIKey is NVCRXJPNGIMSHM-UQNWOCKMSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-18(2,3)15-12(19-10-20-15)9-14-17(25)21-13(16(24)22-14)8-11-6-5-7-23(11)4/h5-10H,1-4H3,(H,19,20)(H,21,25)(H,22,24)/b13-8+,14-9+.

What are the key properties of (3E,6E)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(1-methylpyrrol-2-yl)methylidene]piperazine-2,5-dione?

(3E,6E)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(1-methylpyrrol-2-yl)methylidene]piperazine-2,5-dione has a molecular weight of 339.40 g/mol, XLogP of 0.08, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,6E)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(1-methylpyrrol-2-yl)methylidene]piperazine-2,5-dione is sourced from PubChem (CID 21031397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).