[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] piperazin-4-ium-1-carboxylate chloride

C16H16Cl2N6O3 — CID 11223629

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

[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] piperazin-4-ium-1-carboxylate chloride (PubChem CID 11223629) has the molecular formula C16H16Cl2N6O3 and a molecular weight of 411.25 g/mol. Its IUPAC name is [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] piperazin-4-ium-1-carboxylate chloride.

Molecular Properties

• Compound Name: [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] piperazin-4-ium-1-carboxylate chloride
• PubChem CID: 11223629
• Molecular Formula: C16H16Cl2N6O3
• Molecular Weight: 411.25 g/mol
• Exact Mass: 410.07
• IUPAC Name: [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] piperazin-4-ium-1-carboxylate chloride
• SMILES: O=C(O[C@H]1c2nccnc2C(=O)N1c1ccc(Cl)cn1)N1CC[NH2+]CC1.[Cl-]
• InChI: InChI=1S/C16H15ClN6O3.ClH/c17-10-1-2-11(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;/h1-4,9,15,18H,5-8H2;1H/t15-;/m0./s1
• InChIKey: ICVDCBVWUQHQPB-RSAXXLAASA-N
• XLogP: -2.80
• TPSA: 105.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.25
LogP ≤ 5	-2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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] piperazin-4-ium-1-carboxylate chloride?

The IUPAC name of [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] piperazin-4-ium-1-carboxylate chloride (CID 11223629) is [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] piperazin-4-ium-1-carboxylate chloride.

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

The canonical SMILES for [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] piperazin-4-ium-1-carboxylate chloride is O=C(O[C@H]1c2nccnc2C(=O)N1c1ccc(Cl)cn1)N1CC[NH2+]CC1.[Cl-].

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

The InChIKey is ICVDCBVWUQHQPB-RSAXXLAASA-N. The full InChI is InChI=1S/C16H15ClN6O3.ClH/c17-10-1-2-11(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;/h1-4,9,15,18H,5-8H2;1H/t15-;/m0./s1.

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

[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] piperazin-4-ium-1-carboxylate chloride has a molecular weight of 411.25 g/mol, XLogP of -2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 6 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] piperazin-4-ium-1-carboxylate chloride is sourced from PubChem (CID 11223629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).