1-[2-[2-[[4-(1-bicyclo[1.1.1]pentanyl)-2,3-dioxopyrazin-1-yl]methyl]-5-bromo-4-pyridinyl]-1-methylcyclopropyl]-4-prop-2-ynylpyrazine-2,3-dione

C26H24BrN5O4 — CID 166103884

About 1-[2-[2-[[4-(1-bicyclo[1.1.1]pentanyl)-2,3-dioxopyrazin-1-yl]methyl]-5-bromo-4-pyridinyl]-1-methylcyclopropyl]-4-prop-2-ynylpyrazine-2,3-dione

1-[2-[2-[[4-(1-bicyclo[1.1.1]pentanyl)-2,3-dioxopyrazin-1-yl]methyl]-5-bromo-4-pyridinyl]-1-methylcyclopropyl]-4-prop-2-ynylpyrazine-2,3-dione (PubChem CID 166103884) has the molecular formula C26H24BrN5O4 and a molecular weight of 550.41 g/mol. Its IUPAC name is 1-[2-[2-[[4-(1-bicyclo[1.1.1]pentanyl)-2,3-dioxopyrazin-1-yl]methyl]-5-bromo-4-pyridinyl]-1-methylcyclopropyl]-4-prop-2-ynylpyrazine-2,3-dione.

Molecular Properties

• Compound Name: 1-[2-[2-[[4-(1-bicyclo[1.1.1]pentanyl)-2,3-dioxopyrazin-1-yl]methyl]-5-bromo-4-pyridinyl]-1-methylcyclopropyl]-4-prop-2-ynylpyrazine-2,3-dione
• PubChem CID: 166103884
• Molecular Formula: C26H24BrN5O4
• Molecular Weight: 550.41 g/mol
• Exact Mass: 549.10
• IUPAC Name: 1-[2-[2-[[4-(1-bicyclo[1.1.1]pentanyl)-2,3-dioxopyrazin-1-yl]methyl]-5-bromo-4-pyridinyl]-1-methylcyclopropyl]-4-prop-2-ynylpyrazine-2,3-dione
• SMILES: C#CCn1ccn(C2(C)CC2c2cc(Cn3ccn(C45CC(C4)C5)c(=O)c3=O)ncc2Br)c(=O)c1=O
• InChI: InChI=1S/C26H24BrN5O4/c1-3-4-29-5-7-31(23(35)21(29)33)25(2)13-19(25)18-9-17(28-14-20(18)27)15-30-6-8-32(24(36)22(30)34)26-10-16(11-26)12-26/h1,5-9,14,16,19H,4,10-13,15H2,2H3
• InChIKey: STZROUUJIWKHLC-UHFFFAOYSA-N
• XLogP: 1.58
• TPSA: 100.89 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.41
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[[4-(1-bicyclo[1.1.1]pentanyl)-2,3-dioxopyrazin-1-yl]methyl]-5-bromo-4-pyridinyl]-1-methylcyclopropyl]-4-prop-2-ynylpyrazine-2,3-dione?

The IUPAC name of 1-[2-[2-[[4-(1-bicyclo[1.1.1]pentanyl)-2,3-dioxopyrazin-1-yl]methyl]-5-bromo-4-pyridinyl]-1-methylcyclopropyl]-4-prop-2-ynylpyrazine-2,3-dione (CID 166103884) is 1-[2-[2-[[4-(1-bicyclo[1.1.1]pentanyl)-2,3-dioxopyrazin-1-yl]methyl]-5-bromo-4-pyridinyl]-1-methylcyclopropyl]-4-prop-2-ynylpyrazine-2,3-dione.

What is the SMILES notation for 1-[2-[2-[[4-(1-bicyclo[1.1.1]pentanyl)-2,3-dioxopyrazin-1-yl]methyl]-5-bromo-4-pyridinyl]-1-methylcyclopropyl]-4-prop-2-ynylpyrazine-2,3-dione?

The canonical SMILES for 1-[2-[2-[[4-(1-bicyclo[1.1.1]pentanyl)-2,3-dioxopyrazin-1-yl]methyl]-5-bromo-4-pyridinyl]-1-methylcyclopropyl]-4-prop-2-ynylpyrazine-2,3-dione is C#CCn1ccn(C2(C)CC2c2cc(Cn3ccn(C45CC(C4)C5)c(=O)c3=O)ncc2Br)c(=O)c1=O.

What is the InChIKey of 1-[2-[2-[[4-(1-bicyclo[1.1.1]pentanyl)-2,3-dioxopyrazin-1-yl]methyl]-5-bromo-4-pyridinyl]-1-methylcyclopropyl]-4-prop-2-ynylpyrazine-2,3-dione?

The InChIKey is STZROUUJIWKHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrN5O4/c1-3-4-29-5-7-31(23(35)21(29)33)25(2)13-19(25)18-9-17(28-14-20(18)27)15-30-6-8-32(24(36)22(30)34)26-10-16(11-26)12-26/h1,5-9,14,16,19H,4,10-13,15H2,2H3.

What are the key properties of 1-[2-[2-[[4-(1-bicyclo[1.1.1]pentanyl)-2,3-dioxopyrazin-1-yl]methyl]-5-bromo-4-pyridinyl]-1-methylcyclopropyl]-4-prop-2-ynylpyrazine-2,3-dione?

1-[2-[2-[[4-(1-bicyclo[1.1.1]pentanyl)-2,3-dioxopyrazin-1-yl]methyl]-5-bromo-4-pyridinyl]-1-methylcyclopropyl]-4-prop-2-ynylpyrazine-2,3-dione has a molecular weight of 550.41 g/mol, XLogP of 1.58, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[[4-(1-bicyclo[1.1.1]pentanyl)-2,3-dioxopyrazin-1-yl]methyl]-5-bromo-4-pyridinyl]-1-methylcyclopropyl]-4-prop-2-ynylpyrazine-2,3-dione is sourced from PubChem (CID 166103884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).