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

C23H24ClN7O8-2 — CID 86627066

IUPAC(2R)-2-acetamidobutanedioate;[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate
SMILESCC(=O)N[C@H](CC(=O)[O-])C(=O)[O-].CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1
InChIInChI=1S/C17H17ClN6O3.C6H9NO5/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;1-3(8)7-4(6(11)12)2-5(9)10/h2-5,10,16H,6-9H2,1H3;4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/p-2/t16-;4-/m01/s1
InChIKeyZCDZMGIVUBMAQJ-GKJHJEAVSA-L
MW561.94 g/mol
LogP-2.05
Rot. Bonds6

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

(2R)-2-acetamidobutanedioate;[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate (PubChem CID 86627066) has the molecular formula C23H24ClN7O8-2 and a molecular weight of 561.94 g/mol. Its IUPAC name is (2R)-2-acetamidobutanedioate;[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name(2R)-2-acetamidobutanedioate;[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate
PubChem CID86627066
Molecular FormulaC23H24ClN7O8-2
Molecular Weight561.94 g/mol
Exact Mass561.14
IUPAC Name(2R)-2-acetamidobutanedioate;[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate
SMILESCC(=O)N[C@H](CC(=O)[O-])C(=O)[O-].CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1
InChIInChI=1S/C17H17ClN6O3.C6H9NO5/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;1-3(8)7-4(6(11)12)2-5(9)10/h2-5,10,16H,6-9H2,1H3;4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/p-2/t16-;4-/m01/s1
InChIKeyZCDZMGIVUBMAQJ-GKJHJEAVSA-L
XLogP-2.05
TPSA201.12 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.94
LogP ≤ 5-2.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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

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Related Compounds

Eszopiclone
CID 969472
Zopiclone
CID 5735
(5R)-Zopiclone
CID 941731
Zopiclone N-oxide
CID 162548
N-Desmethylzopiclone
CID 162892
6-(5-Chloro-2-pyridyl)-6,7-dihydro-7-hydroxy-5H-pyrrolo(3,4-b)pyrazin-5-one
CID 6451972
RP-29753, (S)-
CID 40429779
(6-(5-chloropyridin-2-yl)-5-oxo-7H-pyrrolo(3,4-b)pyrazin-7-yl) 2,2,6,6-tetradeuterio-4-methylpiperazine-1-carboxylate
CID 117065105
ZOPICLONE_met012
CID 171115197
Sep-174559
CID 9864389
Ethyl 5-isopropyl-4-oxo-4,5-dihydroimidazo[1,5-a]pyrido[2,3-e]pyrazine-3-carboxylate
CID 15529621
Zopiclone-N-oxide
CID 6428031

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamidobutanedioate;[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate?
The IUPAC name of (2R)-2-acetamidobutanedioate;[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate (CID 86627066) is (2R)-2-acetamidobutanedioate;[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate.
What is the SMILES notation for (2R)-2-acetamidobutanedioate;[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate?
The canonical SMILES for (2R)-2-acetamidobutanedioate;[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate is CC(=O)N[C@H](CC(=O)[O-])C(=O)[O-].CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1.
What is the InChIKey of (2R)-2-acetamidobutanedioate;[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate?
The InChIKey is ZCDZMGIVUBMAQJ-GKJHJEAVSA-L. The full InChI is InChI=1S/C17H17ClN6O3.C6H9NO5/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;1-3(8)7-4(6(11)12)2-5(9)10/h2-5,10,16H,6-9H2,1H3;4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/p-2/t16-;4-/m01/s1.
What are the key properties of (2R)-2-acetamidobutanedioate;[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate?
(2R)-2-acetamidobutanedioate;[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate has a molecular weight of 561.94 g/mol, XLogP of -2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamidobutanedioate;[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 86627066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).