[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;3,3-diethyl-1H-pyridine-2,4-dione

C26H30ClN7O5 — CID 174805739

About [6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;3,3-diethyl-1H-pyridine-2,4-dione

[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;3,3-diethyl-1H-pyridine-2,4-dione (PubChem CID 174805739) has the molecular formula C26H30ClN7O5 and a molecular weight of 556.02 g/mol. Its IUPAC name is [6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;3,3-diethyl-1H-pyridine-2,4-dione.

Molecular Properties

• Compound Name: [6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;3,3-diethyl-1H-pyridine-2,4-dione
• PubChem CID: 174805739
• Molecular Formula: C26H30ClN7O5
• Molecular Weight: 556.02 g/mol
• Exact Mass: 555.20
• IUPAC Name: [6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;3,3-diethyl-1H-pyridine-2,4-dione
• SMILES: CCC1(CC)C(=O)C=CNC1=O.CN1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1
• InChI: InChI=1S/C17H17ClN6O3.C9H13NO2/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12;1-3-9(4-2)7(11)5-6-10-8(9)12/h2-5,10,16H,6-9H2,1H3;5-6H,3-4H2,1-2H3,(H,10,12)
• InChIKey: TWZNWHLPGIHVHE-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 137.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.02
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;3,3-diethyl-1H-pyridine-2,4-dione?

The IUPAC name of [6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;3,3-diethyl-1H-pyridine-2,4-dione (CID 174805739) is [6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;3,3-diethyl-1H-pyridine-2,4-dione.

What is the SMILES notation for [6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;3,3-diethyl-1H-pyridine-2,4-dione?

The canonical SMILES for [6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;3,3-diethyl-1H-pyridine-2,4-dione is CCC1(CC)C(=O)C=CNC1=O.CN1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1.

What is the InChIKey of [6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;3,3-diethyl-1H-pyridine-2,4-dione?

The InChIKey is TWZNWHLPGIHVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6O3.C9H13NO2/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12;1-3-9(4-2)7(11)5-6-10-8(9)12/h2-5,10,16H,6-9H2,1H3;5-6H,3-4H2,1-2H3,(H,10,12).

What are the key properties of [6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;3,3-diethyl-1H-pyridine-2,4-dione?

[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;3,3-diethyl-1H-pyridine-2,4-dione has a molecular weight of 556.02 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;3,3-diethyl-1H-pyridine-2,4-dione is sourced from PubChem (CID 174805739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).