[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-(3,5-dioxopiperazine-1-carbonyl)piperazine-1-carboxylate

C21H19ClN8O6 — CID 10052203

About [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-(3,5-dioxopiperazine-1-carbonyl)piperazine-1-carboxylate

[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-(3,5-dioxopiperazine-1-carbonyl)piperazine-1-carboxylate (PubChem CID 10052203) has the molecular formula C21H19ClN8O6 and a molecular weight of 514.89 g/mol. Its IUPAC name is [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-(3,5-dioxopiperazine-1-carbonyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-(3,5-dioxopiperazine-1-carbonyl)piperazine-1-carboxylate
• PubChem CID: 10052203
• Molecular Formula: C21H19ClN8O6
• Molecular Weight: 514.89 g/mol
• Exact Mass: 514.11
• IUPAC Name: [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-(3,5-dioxopiperazine-1-carbonyl)piperazine-1-carboxylate
• SMILES: O=C1CN(C(=O)N2CCN(C(=O)O[C@H]3c4nccnc4C(=O)N3c3ccc(Cl)cn3)CC2)CC(=O)N1
• InChI: InChI=1S/C21H19ClN8O6/c22-12-1-2-13(25-9-12)30-18(33)16-17(24-4-3-23-16)19(30)36-21(35)28-7-5-27(6-8-28)20(34)29-10-14(31)26-15(32)11-29/h1-4,9,19H,5-8,10-11H2,(H,26,31,32)/t19-/m0/s1
• InChIKey: MXQYGEMRZGDLEH-IBGZPJMESA-N
• XLogP: 0.02
• TPSA: 158.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.89
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-(3,5-dioxopiperazine-1-carbonyl)piperazine-1-carboxylate?

The IUPAC name of [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-(3,5-dioxopiperazine-1-carbonyl)piperazine-1-carboxylate (CID 10052203) is [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-(3,5-dioxopiperazine-1-carbonyl)piperazine-1-carboxylate.

What is the SMILES notation for [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-(3,5-dioxopiperazine-1-carbonyl)piperazine-1-carboxylate?

The canonical SMILES for [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-(3,5-dioxopiperazine-1-carbonyl)piperazine-1-carboxylate is O=C1CN(C(=O)N2CCN(C(=O)O[C@H]3c4nccnc4C(=O)N3c3ccc(Cl)cn3)CC2)CC(=O)N1.

What is the InChIKey of [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-(3,5-dioxopiperazine-1-carbonyl)piperazine-1-carboxylate?

The InChIKey is MXQYGEMRZGDLEH-IBGZPJMESA-N. The full InChI is InChI=1S/C21H19ClN8O6/c22-12-1-2-13(25-9-12)30-18(33)16-17(24-4-3-23-16)19(30)36-21(35)28-7-5-27(6-8-28)20(34)29-10-14(31)26-15(32)11-29/h1-4,9,19H,5-8,10-11H2,(H,26,31,32)/t19-/m0/s1.

What are the key properties of [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-(3,5-dioxopiperazine-1-carbonyl)piperazine-1-carboxylate?

[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-(3,5-dioxopiperazine-1-carbonyl)piperazine-1-carboxylate has a molecular weight of 514.89 g/mol, XLogP of 0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-(3,5-dioxopiperazine-1-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 10052203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).