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

C17H15ClN6O4 — CID 10024081

IUPAC[(7R)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-formylpiperazine-1-carboxylate
SMILESO=CN1CCN(C(=O)O[C@@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1
InChIInChI=1S/C17H15ClN6O4/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/h1-4,9-10,16H,5-8H2/t16-/m1/s1
InChIKeyBMZHMJYRDKOPET-MRXNPFEDSA-N
MW402.80 g/mol
LogP1.09
Rot. Bonds3

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

[(7R)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-formylpiperazine-1-carboxylate (PubChem CID 10024081) has the molecular formula C17H15ClN6O4 and a molecular weight of 402.80 g/mol. Its IUPAC name is [(7R)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-formylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[(7R)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-formylpiperazine-1-carboxylate
PubChem CID10024081
Molecular FormulaC17H15ClN6O4
Molecular Weight402.80 g/mol
Exact Mass402.08
IUPAC Name[(7R)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-formylpiperazine-1-carboxylate
SMILESO=CN1CCN(C(=O)O[C@@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1
InChIInChI=1S/C17H15ClN6O4/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/h1-4,9-10,16H,5-8H2/t16-/m1/s1
InChIKeyBMZHMJYRDKOPET-MRXNPFEDSA-N
XLogP1.09
TPSA108.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.80
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(7R)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-formylpiperazine-1-carboxylate?
The IUPAC name of [(7R)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-formylpiperazine-1-carboxylate (CID 10024081) is [(7R)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-formylpiperazine-1-carboxylate.
What is the SMILES notation for [(7R)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-formylpiperazine-1-carboxylate?
The canonical SMILES for [(7R)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-formylpiperazine-1-carboxylate is O=CN1CCN(C(=O)O[C@@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1.
What is the InChIKey of [(7R)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-formylpiperazine-1-carboxylate?
The InChIKey is BMZHMJYRDKOPET-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H15ClN6O4/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/h1-4,9-10,16H,5-8H2/t16-/m1/s1.
What are the key properties of [(7R)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-formylpiperazine-1-carboxylate?
[(7R)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-formylpiperazine-1-carboxylate has a molecular weight of 402.80 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-formylpiperazine-1-carboxylate is sourced from PubChem (CID 10024081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).