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

C13H8Cl2N4O4 — CID 101220141

IUPAC[chloro-[(7R)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl]methyl] hydrogen carbonate
SMILESO=C(O)OC(Cl)[C@H]1c2nccnc2C(=O)N1c1ccc(Cl)cn1
InChIInChI=1S/C13H8Cl2N4O4/c14-6-1-2-7(18-5-6)19-10(11(15)23-13(21)22)8-9(12(19)20)17-4-3-16-8/h1-5,10-11H,(H,21,22)/t10-,11?/m1/s1
InChIKeyYQHJFVMEELYOQR-NFJWQWPMSA-N
MW355.14 g/mol
LogP2.49
Rot. Bonds3

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

[chloro-[(7R)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl]methyl] hydrogen carbonate (PubChem CID 101220141) has the molecular formula C13H8Cl2N4O4 and a molecular weight of 355.14 g/mol. Its IUPAC name is [chloro-[(7R)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl]methyl] hydrogen carbonate.

Molecular Properties

Compound Name[chloro-[(7R)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl]methyl] hydrogen carbonate
PubChem CID101220141
Molecular FormulaC13H8Cl2N4O4
Molecular Weight355.14 g/mol
Exact Mass353.99
IUPAC Name[chloro-[(7R)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl]methyl] hydrogen carbonate
SMILESO=C(O)OC(Cl)[C@H]1c2nccnc2C(=O)N1c1ccc(Cl)cn1
InChIInChI=1S/C13H8Cl2N4O4/c14-6-1-2-7(18-5-6)19-10(11(15)23-13(21)22)8-9(12(19)20)17-4-3-16-8/h1-5,10-11H,(H,21,22)/t10-,11?/m1/s1
InChIKeyYQHJFVMEELYOQR-NFJWQWPMSA-N
XLogP2.49
TPSA105.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.14
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 6451972
CID 6451972
CID 46782904
CID 46782904
CID 40429779
CID 40429779
CID 11483541
CID 11483541
CID 59870642
CID 59870642
CID 11357497
CID 11357497
CID 24739938
CID 24739938
CID 45792169
CID 45792169
CID 129887264
CID 129887264
CID 9931752
CID 9931752
CID 10024081
CID 10024081
CID 10024082
CID 10024082

Frequently Asked Questions

What is the IUPAC name of [chloro-[(7R)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl]methyl] hydrogen carbonate?
The IUPAC name of [chloro-[(7R)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl]methyl] hydrogen carbonate (CID 101220141) is [chloro-[(7R)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl]methyl] hydrogen carbonate.
What is the SMILES notation for [chloro-[(7R)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl]methyl] hydrogen carbonate?
The canonical SMILES for [chloro-[(7R)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl]methyl] hydrogen carbonate is O=C(O)OC(Cl)[C@H]1c2nccnc2C(=O)N1c1ccc(Cl)cn1.
What is the InChIKey of [chloro-[(7R)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl]methyl] hydrogen carbonate?
The InChIKey is YQHJFVMEELYOQR-NFJWQWPMSA-N. The full InChI is InChI=1S/C13H8Cl2N4O4/c14-6-1-2-7(18-5-6)19-10(11(15)23-13(21)22)8-9(12(19)20)17-4-3-16-8/h1-5,10-11H,(H,21,22)/t10-,11?/m1/s1.
What are the key properties of [chloro-[(7R)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl]methyl] hydrogen carbonate?
[chloro-[(7R)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl]methyl] hydrogen carbonate has a molecular weight of 355.14 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [chloro-[(7R)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl]methyl] hydrogen carbonate is sourced from PubChem (CID 101220141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).