[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;2-(formyloxymethyl)-2-hydroxybutanoic acid

C23H27ClN6O8 — CID 123524375

IUPAC[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;2-(formyloxymethyl)-2-hydroxybutanoic acid
SMILESCCC(O)(COC=O)C(=O)O.CN1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1
InChIInChI=1S/C17H17ClN6O3.C6H10O5/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12;1-2-6(10,5(8)9)3-11-4-7/h2-5,10,16H,6-9H2,1H3;4,10H,2-3H2,1H3,(H,8,9)
InChIKeyZIUSGMWZUMOIAI-UHFFFAOYSA-N
MW550.96 g/mol
LogP0.95
Rot. Bonds7

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

[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;2-(formyloxymethyl)-2-hydroxybutanoic acid (PubChem CID 123524375) has the molecular formula C23H27ClN6O8 and a molecular weight of 550.96 g/mol. Its IUPAC name is [6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;2-(formyloxymethyl)-2-hydroxybutanoic acid.

Molecular Properties

Compound Name[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;2-(formyloxymethyl)-2-hydroxybutanoic acid
PubChem CID123524375
Molecular FormulaC23H27ClN6O8
Molecular Weight550.96 g/mol
Exact Mass550.16
IUPAC Name[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;2-(formyloxymethyl)-2-hydroxybutanoic acid
SMILESCCC(O)(COC=O)C(=O)O.CN1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1
InChIInChI=1S/C17H17ClN6O3.C6H10O5/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12;1-2-6(10,5(8)9)3-11-4-7/h2-5,10,16H,6-9H2,1H3;4,10H,2-3H2,1H3,(H,8,9)
InChIKeyZIUSGMWZUMOIAI-UHFFFAOYSA-N
XLogP0.95
TPSA175.59 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.96
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;2-(formyloxymethyl)-2-hydroxybutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-methylpiperazine-1-carboxylate;2-(formyloxymethyl)-2-hydroxybutanoic acid?
The IUPAC name of [6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;2-(formyloxymethyl)-2-hydroxybutanoic acid (CID 123524375) is [6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;2-(formyloxymethyl)-2-hydroxybutanoic acid.
What is the SMILES notation for [6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;2-(formyloxymethyl)-2-hydroxybutanoic acid?
The canonical SMILES for [6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;2-(formyloxymethyl)-2-hydroxybutanoic acid is CCC(O)(COC=O)C(=O)O.CN1CCN(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-methylpiperazine-1-carboxylate;2-(formyloxymethyl)-2-hydroxybutanoic acid?
The InChIKey is ZIUSGMWZUMOIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6O3.C6H10O5/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12;1-2-6(10,5(8)9)3-11-4-7/h2-5,10,16H,6-9H2,1H3;4,10H,2-3H2,1H3,(H,8,9).
What are the key properties of [6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;2-(formyloxymethyl)-2-hydroxybutanoic acid?
[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;2-(formyloxymethyl)-2-hydroxybutanoic acid has a molecular weight of 550.96 g/mol, XLogP of 0.95, 7 rotatable bonds, 2 hydrogen bond donors, and 11 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-methylpiperazine-1-carboxylate;2-(formyloxymethyl)-2-hydroxybutanoic acid is sourced from PubChem (CID 123524375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).