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

C16H13ClN6O4 — CID 58819961

IUPAC[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 3-oxopiperazine-1-carboxylate
SMILESO=C1CN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CCN1
InChIInChI=1S/C16H13ClN6O4/c17-9-1-2-10(21-7-9)23-14(25)12-13(20-4-3-19-12)15(23)27-16(26)22-6-5-18-11(24)8-22/h1-4,7,15H,5-6,8H2,(H,18,24)/t15-/m0/s1
InChIKeyMFANEWZHPSWPNE-HNNXBMFYSA-N
MW388.77 g/mol
LogP0.75
Rot. Bonds2

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

[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 3-oxopiperazine-1-carboxylate (PubChem CID 58819961) has the molecular formula C16H13ClN6O4 and a molecular weight of 388.77 g/mol. Its IUPAC name is [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Name[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 3-oxopiperazine-1-carboxylate
PubChem CID58819961
Molecular FormulaC16H13ClN6O4
Molecular Weight388.77 g/mol
Exact Mass388.07
IUPAC Name[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 3-oxopiperazine-1-carboxylate
SMILESO=C1CN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CCN1
InChIInChI=1S/C16H13ClN6O4/c17-9-1-2-10(21-7-9)23-14(25)12-13(20-4-3-19-12)15(23)27-16(26)22-6-5-18-11(24)8-22/h1-4,7,15H,5-6,8H2,(H,18,24)/t15-/m0/s1
InChIKeyMFANEWZHPSWPNE-HNNXBMFYSA-N
XLogP0.75
TPSA117.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.77
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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] 3-oxopiperazine-1-carboxylate?
The IUPAC name of [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 3-oxopiperazine-1-carboxylate (CID 58819961) is [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 3-oxopiperazine-1-carboxylate.
What is the SMILES notation for [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 3-oxopiperazine-1-carboxylate?
The canonical SMILES for [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 3-oxopiperazine-1-carboxylate is O=C1CN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CCN1.
What is the InChIKey of [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 3-oxopiperazine-1-carboxylate?
The InChIKey is MFANEWZHPSWPNE-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H13ClN6O4/c17-9-1-2-10(21-7-9)23-14(25)12-13(20-4-3-19-12)15(23)27-16(26)22-6-5-18-11(24)8-22/h1-4,7,15H,5-6,8H2,(H,18,24)/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] 3-oxopiperazine-1-carboxylate?
[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 3-oxopiperazine-1-carboxylate has a molecular weight of 388.77 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 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] 3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 58819961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).