[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] ethenyl carbonate

C14H9ClN4O4 — CID 59870642

IUPAC[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] ethenyl carbonate
SMILESC=COC(=O)O[C@H]1c2nccnc2C(=O)N1c1ccc(Cl)cn1
InChIInChI=1S/C14H9ClN4O4/c1-2-22-14(21)23-13-11-10(16-5-6-17-11)12(20)19(13)9-4-3-8(15)7-18-9/h2-7,13H,1H2/t13-/m0/s1
InChIKeyFSLYFZQIONWLKR-ZDUSSCGKSA-N
MW332.70 g/mol
LogP2.48
Rot. Bonds3

About [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] ethenyl carbonate

[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] ethenyl carbonate (PubChem CID 59870642) has the molecular formula C14H9ClN4O4 and a molecular weight of 332.70 g/mol. Its IUPAC name is [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] ethenyl carbonate.

Molecular Properties

Compound Name[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] ethenyl carbonate
PubChem CID59870642
Molecular FormulaC14H9ClN4O4
Molecular Weight332.70 g/mol
Exact Mass332.03
IUPAC Name[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] ethenyl carbonate
SMILESC=COC(=O)O[C@H]1c2nccnc2C(=O)N1c1ccc(Cl)cn1
InChIInChI=1S/C14H9ClN4O4/c1-2-22-14(21)23-13-11-10(16-5-6-17-11)12(20)19(13)9-4-3-8(15)7-18-9/h2-7,13H,1H2/t13-/m0/s1
InChIKeyFSLYFZQIONWLKR-ZDUSSCGKSA-N
XLogP2.48
TPSA94.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.70
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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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] ethenyl carbonate?
The IUPAC name of [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] ethenyl carbonate (CID 59870642) is [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] ethenyl carbonate.
What is the SMILES notation for [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] ethenyl carbonate?
The canonical SMILES for [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] ethenyl carbonate is C=COC(=O)O[C@H]1c2nccnc2C(=O)N1c1ccc(Cl)cn1.
What is the InChIKey of [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] ethenyl carbonate?
The InChIKey is FSLYFZQIONWLKR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H9ClN4O4/c1-2-22-14(21)23-13-11-10(16-5-6-17-11)12(20)19(13)9-4-3-8(15)7-18-9/h2-7,13H,1H2/t13-/m0/s1.
What are the key properties of [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] ethenyl carbonate?
[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] ethenyl carbonate has a molecular weight of 332.70 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 7 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] ethenyl carbonate is sourced from PubChem (CID 59870642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).