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

C17H16ClN7O4 — CID 58819949

IUPAC[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-carbamoylpiperazine-1-carboxylate
SMILESNC(=O)N1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1
InChIInChI=1S/C17H16ClN7O4/c18-10-1-2-11(22-9-10)25-14(26)12-13(21-4-3-20-12)15(25)29-17(28)24-7-5-23(6-8-24)16(19)27/h1-4,9,15H,5-8H2,(H2,19,27)
InChIKeyIXDMHVNIGQYLJG-UHFFFAOYSA-N
MW417.81 g/mol
LogP1.02
Rot. Bonds2

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

[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-carbamoylpiperazine-1-carboxylate (PubChem CID 58819949) has the molecular formula C17H16ClN7O4 and a molecular weight of 417.81 g/mol. Its IUPAC name is [6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-carbamoylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-carbamoylpiperazine-1-carboxylate
PubChem CID58819949
Molecular FormulaC17H16ClN7O4
Molecular Weight417.81 g/mol
Exact Mass417.10
IUPAC Name[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-carbamoylpiperazine-1-carboxylate
SMILESNC(=O)N1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1
InChIInChI=1S/C17H16ClN7O4/c18-10-1-2-11(22-9-10)25-14(26)12-13(21-4-3-20-12)15(25)29-17(28)24-7-5-23(6-8-24)16(19)27/h1-4,9,15H,5-8H2,(H2,19,27)
InChIKeyIXDMHVNIGQYLJG-UHFFFAOYSA-N
XLogP1.02
TPSA134.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.81
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-carbamoylpiperazine-1-carboxylate?
The IUPAC name of [6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-carbamoylpiperazine-1-carboxylate (CID 58819949) is [6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-carbamoylpiperazine-1-carboxylate.
What is the SMILES notation for [6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-carbamoylpiperazine-1-carboxylate?
The canonical SMILES for [6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-carbamoylpiperazine-1-carboxylate is NC(=O)N1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1.
What is the InChIKey of [6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-carbamoylpiperazine-1-carboxylate?
The InChIKey is IXDMHVNIGQYLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN7O4/c18-10-1-2-11(22-9-10)25-14(26)12-13(21-4-3-20-12)15(25)29-17(28)24-7-5-23(6-8-24)16(19)27/h1-4,9,15H,5-8H2,(H2,19,27).
What are the key properties of [6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-carbamoylpiperazine-1-carboxylate?
[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-carbamoylpiperazine-1-carboxylate has a molecular weight of 417.81 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-carbamoylpiperazine-1-carboxylate is sourced from PubChem (CID 58819949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).