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

C21H26N6O6 — CID 143830572

IUPAC(2S)-2-hydroxypropanoic acid;[(7S)-6-(5-methyl-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate
SMILESC[C@H](O)C(=O)O.Cc1ccc(N2C(=O)c3nccnc3[C@@H]2OC(=O)N2CCN(C)CC2)nc1
InChIInChI=1S/C18H20N6O3.C3H6O3/c1-12-3-4-13(21-11-12)24-16(25)14-15(20-6-5-19-14)17(24)27-18(26)23-9-7-22(2)8-10-23;1-2(4)3(5)6/h3-6,11,17H,7-10H2,1-2H3;2,4H,1H3,(H,5,6)/t17-;2-/m00/s1
InChIKeyIKHUFAHEFBCRGI-OSRSGTIQSA-N
MW458.48 g/mol
LogP0.67
Rot. Bonds3

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

(2S)-2-hydroxypropanoic acid;[(7S)-6-(5-methyl-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate (PubChem CID 143830572) has the molecular formula C21H26N6O6 and a molecular weight of 458.48 g/mol. Its IUPAC name is (2S)-2-hydroxypropanoic acid;[(7S)-6-(5-methyl-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name(2S)-2-hydroxypropanoic acid;[(7S)-6-(5-methyl-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate
PubChem CID143830572
Molecular FormulaC21H26N6O6
Molecular Weight458.48 g/mol
Exact Mass458.19
IUPAC Name(2S)-2-hydroxypropanoic acid;[(7S)-6-(5-methyl-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate
SMILESC[C@H](O)C(=O)O.Cc1ccc(N2C(=O)c3nccnc3[C@@H]2OC(=O)N2CCN(C)CC2)nc1
InChIInChI=1S/C18H20N6O3.C3H6O3/c1-12-3-4-13(21-11-12)24-16(25)14-15(20-6-5-19-14)17(24)27-18(26)23-9-7-22(2)8-10-23;1-2(4)3(5)6/h3-6,11,17H,7-10H2,1-2H3;2,4H,1H3,(H,5,6)/t17-;2-/m00/s1
InChIKeyIKHUFAHEFBCRGI-OSRSGTIQSA-N
XLogP0.67
TPSA149.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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

Launch Full Analysis

Related Compounds

Eszopiclone
CID 969472
Zopiclone
CID 5735
Xanthinol Nicotinate
CID 9912
(5R)-Zopiclone
CID 941731
Zopiclone N-oxide
CID 162548
1,1'-(1-((1,2,3,6-Tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)methyl)-1,2-ethanediyl) di-3-pyridinecarboxylate
CID 71692
Theophylline, 7-(2-hydroxy-3-(N-(2-hydroxyethyl)-N-methylamino)propyl)-, dinicotinate (ester)
CID 206293
1-(1,3,7-Trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)ethyl pyridine-3-carboxylate
CID 3043685
7-Theophyllineethanol, alpha-(N-methylnicotinamidomethyl)-, nicotinate (ester)
CID 3040270
Theophylline, 7-(2-hydroxy-3-(N-(2-hydroxyethyl)-N-methylamino)propyl)-, diisonicotinate (ester)
CID 3040271
Theophylline, 7-(3-(N-ethyl-N-(2-hydroxyethyl)amino)-2-hydroxypropyl)-, dinicotinate (ester)
CID 3040272
7-Theophyllineethanol, alpha-(N-methylnicotinoyloxyethylaminomethyl)-
CID 3040273

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxypropanoic acid;[(7S)-6-(5-methyl-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate?
The IUPAC name of (2S)-2-hydroxypropanoic acid;[(7S)-6-(5-methyl-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate (CID 143830572) is (2S)-2-hydroxypropanoic acid;[(7S)-6-(5-methyl-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate.
What is the SMILES notation for (2S)-2-hydroxypropanoic acid;[(7S)-6-(5-methyl-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate?
The canonical SMILES for (2S)-2-hydroxypropanoic acid;[(7S)-6-(5-methyl-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate is C[C@H](O)C(=O)O.Cc1ccc(N2C(=O)c3nccnc3[C@@H]2OC(=O)N2CCN(C)CC2)nc1.
What is the InChIKey of (2S)-2-hydroxypropanoic acid;[(7S)-6-(5-methyl-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate?
The InChIKey is IKHUFAHEFBCRGI-OSRSGTIQSA-N. The full InChI is InChI=1S/C18H20N6O3.C3H6O3/c1-12-3-4-13(21-11-12)24-16(25)14-15(20-6-5-19-14)17(24)27-18(26)23-9-7-22(2)8-10-23;1-2(4)3(5)6/h3-6,11,17H,7-10H2,1-2H3;2,4H,1H3,(H,5,6)/t17-;2-/m00/s1.
What are the key properties of (2S)-2-hydroxypropanoic acid;[(7S)-6-(5-methyl-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate?
(2S)-2-hydroxypropanoic acid;[(7S)-6-(5-methyl-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate has a molecular weight of 458.48 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxypropanoic acid;[(7S)-6-(5-methyl-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 143830572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).