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

C17H17ClN6O4 — CID 6428031

IUPAC[6-(5-chloro-2-pyridinyl)-6-oxido-5-oxo-7H-pyrrolo[3,4-b]pyrazin-6-ium-7-yl] 4-methylpiperazine-1-carboxylate
SMILESCN1CCN(C(=O)OC2c3nccnc3C(=O)[N+]2([O-])c2ccc(Cl)cn2)CC1
InChIInChI=1S/C17H17ClN6O4/c1-22-6-8-23(9-7-22)17(26)28-16-14-13(19-4-5-20-14)15(25)24(16,27)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3
InChIKeyDBSAMPORSYCNLC-UHFFFAOYSA-N
MW404.81 g/mol
LogP1.57
Rot. Bonds2

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

[6-(5-chloro-2-pyridinyl)-6-oxido-5-oxo-7H-pyrrolo[3,4-b]pyrazin-6-ium-7-yl] 4-methylpiperazine-1-carboxylate (PubChem CID 6428031) has the molecular formula C17H17ClN6O4 and a molecular weight of 404.81 g/mol. Its IUPAC name is [6-(5-chloro-2-pyridinyl)-6-oxido-5-oxo-7H-pyrrolo[3,4-b]pyrazin-6-ium-7-yl] 4-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[6-(5-chloro-2-pyridinyl)-6-oxido-5-oxo-7H-pyrrolo[3,4-b]pyrazin-6-ium-7-yl] 4-methylpiperazine-1-carboxylate
PubChem CID6428031
Molecular FormulaC17H17ClN6O4
Molecular Weight404.81 g/mol
Exact Mass404.10
IUPAC Name[6-(5-chloro-2-pyridinyl)-6-oxido-5-oxo-7H-pyrrolo[3,4-b]pyrazin-6-ium-7-yl] 4-methylpiperazine-1-carboxylate
SMILESCN1CCN(C(=O)OC2c3nccnc3C(=O)[N+]2([O-])c2ccc(Cl)cn2)CC1
InChIInChI=1S/C17H17ClN6O4/c1-22-6-8-23(9-7-22)17(26)28-16-14-13(19-4-5-20-14)15(25)24(16,27)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3
InChIKeyDBSAMPORSYCNLC-UHFFFAOYSA-N
XLogP1.57
TPSA111.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.81
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(5-chloro-2-pyridinyl)-6-oxido-5-oxo-7H-pyrrolo[3,4-b]pyrazin-6-ium-7-yl] 4-methylpiperazine-1-carboxylate?
The IUPAC name of [6-(5-chloro-2-pyridinyl)-6-oxido-5-oxo-7H-pyrrolo[3,4-b]pyrazin-6-ium-7-yl] 4-methylpiperazine-1-carboxylate (CID 6428031) is [6-(5-chloro-2-pyridinyl)-6-oxido-5-oxo-7H-pyrrolo[3,4-b]pyrazin-6-ium-7-yl] 4-methylpiperazine-1-carboxylate.
What is the SMILES notation for [6-(5-chloro-2-pyridinyl)-6-oxido-5-oxo-7H-pyrrolo[3,4-b]pyrazin-6-ium-7-yl] 4-methylpiperazine-1-carboxylate?
The canonical SMILES for [6-(5-chloro-2-pyridinyl)-6-oxido-5-oxo-7H-pyrrolo[3,4-b]pyrazin-6-ium-7-yl] 4-methylpiperazine-1-carboxylate is CN1CCN(C(=O)OC2c3nccnc3C(=O)[N+]2([O-])c2ccc(Cl)cn2)CC1.
What is the InChIKey of [6-(5-chloro-2-pyridinyl)-6-oxido-5-oxo-7H-pyrrolo[3,4-b]pyrazin-6-ium-7-yl] 4-methylpiperazine-1-carboxylate?
The InChIKey is DBSAMPORSYCNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6O4/c1-22-6-8-23(9-7-22)17(26)28-16-14-13(19-4-5-20-14)15(25)24(16,27)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3.
What are the key properties of [6-(5-chloro-2-pyridinyl)-6-oxido-5-oxo-7H-pyrrolo[3,4-b]pyrazin-6-ium-7-yl] 4-methylpiperazine-1-carboxylate?
[6-(5-chloro-2-pyridinyl)-6-oxido-5-oxo-7H-pyrrolo[3,4-b]pyrazin-6-ium-7-yl] 4-methylpiperazine-1-carboxylate has a molecular weight of 404.81 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(5-chloro-2-pyridinyl)-6-oxido-5-oxo-7H-pyrrolo[3,4-b]pyrazin-6-ium-7-yl] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 6428031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).