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

C33H30Cl2N12O7 — CID 160530082

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

[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-formylpiperazine-1-carboxylate;[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] piperazine-1-carboxylate (PubChem CID 160530082) has the molecular formula C33H30Cl2N12O7 and a molecular weight of 777.59 g/mol. Its IUPAC name is [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-formylpiperazine-1-carboxylate;[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-formylpiperazine-1-carboxylate;[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] piperazine-1-carboxylate
• PubChem CID: 160530082
• Molecular Formula: C33H30Cl2N12O7
• Molecular Weight: 777.59 g/mol
• Exact Mass: 776.17
• IUPAC Name: [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-formylpiperazine-1-carboxylate;[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] piperazine-1-carboxylate
• SMILES: O=C(O[C@H]1c2nccnc2C(=O)N1c1ccc(Cl)cn1)N1CCNCC1.O=CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1
• InChI: InChI=1S/C17H15ClN6O4.C16H15ClN6O3/c18-11-1-2-12(21-9-11)24-15(26)13-14(20-4-3-19-13)16(24)28-17(27)23-7-5-22(10-25)6-8-23;17-10-1-2-11(21-9-10)23-14(24)12-13(20-4-3-19-12)15(23)26-16(25)22-7-5-18-6-8-22/h1-4,9-10,16H,5-8H2;1-4,9,15,18H,5-8H2/t16-;15-/m00/s1
• InChIKey: QVKQTLYRWQMEPZ-HSFSLCHJSA-N
• XLogP: 2.32
• TPSA: 209.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.59
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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-formylpiperazine-1-carboxylate;[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] piperazine-1-carboxylate?

The IUPAC name of [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-formylpiperazine-1-carboxylate;[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] piperazine-1-carboxylate (CID 160530082) is [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-formylpiperazine-1-carboxylate;[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 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-formylpiperazine-1-carboxylate;[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] piperazine-1-carboxylate?

The canonical SMILES for [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-formylpiperazine-1-carboxylate;[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] piperazine-1-carboxylate is O=C(O[C@H]1c2nccnc2C(=O)N1c1ccc(Cl)cn1)N1CCNCC1.O=CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1.

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

The InChIKey is QVKQTLYRWQMEPZ-HSFSLCHJSA-N. The full InChI is InChI=1S/C17H15ClN6O4.C16H15ClN6O3/c18-11-1-2-12(21-9-11)24-15(26)13-14(20-4-3-19-13)16(24)28-17(27)23-7-5-22(10-25)6-8-23;17-10-1-2-11(21-9-10)23-14(24)12-13(20-4-3-19-12)15(23)26-16(25)22-7-5-18-6-8-22/h1-4,9-10,16H,5-8H2;1-4,9,15,18H,5-8H2/t16-;15-/m00/s1.

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

[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-formylpiperazine-1-carboxylate;[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] piperazine-1-carboxylate has a molecular weight of 777.59 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 14 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-formylpiperazine-1-carboxylate;[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] piperazine-1-carboxylate is sourced from PubChem (CID 160530082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).