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

C25H24ClN6O6- — CID 131740051

IUPAC[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;(2R)-2-hydroxy-2-phenylacetate
SMILESCN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1.O=C([O-])[C@H](O)c1ccccc1
InChIInChI=1S/C17H17ClN6O3.C8H8O3/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;9-7(8(10)11)6-4-2-1-3-5-6/h2-5,10,16H,6-9H2,1H3;1-5,7,9H,(H,10,11)/p-1/t16-;7-/m01/s1
InChIKeyPQJIEQIINWGMLD-SUWLFBPYSA-M
MW539.96 g/mol
LogP1.04
Rot. Bonds4

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

[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;(2R)-2-hydroxy-2-phenylacetate (PubChem CID 131740051) has the molecular formula C25H24ClN6O6- and a molecular weight of 539.96 g/mol. Its IUPAC name is [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;(2R)-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;(2R)-2-hydroxy-2-phenylacetate
PubChem CID131740051
Molecular FormulaC25H24ClN6O6-
Molecular Weight539.96 g/mol
Exact Mass539.15
IUPAC Name[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;(2R)-2-hydroxy-2-phenylacetate
SMILESCN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1.O=C([O-])[C@H](O)c1ccccc1
InChIInChI=1S/C17H17ClN6O3.C8H8O3/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;9-7(8(10)11)6-4-2-1-3-5-6/h2-5,10,16H,6-9H2,1H3;1-5,7,9H,(H,10,11)/p-1/t16-;7-/m01/s1
InChIKeyPQJIEQIINWGMLD-SUWLFBPYSA-M
XLogP1.04
TPSA152.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.96
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Related Compounds

Eszopiclone
CID 969472
Zopiclone
CID 5735
(5R)-Zopiclone
CID 941731
3-{[3-(benzyloxy)-1-piperidinyl]methyl}-6-chloro-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide
CID 16188241
(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
1-[6-(4-Chlorophenyl)-5H,6H,8H-imidazo[4,3-C][1,4]oxazine-1-carbonyl]-N-[(pyridin-2-YL)methyl]piperidine-4-carboxamide
CID 91889577
(6-(5-chloropyridin-2-yl)-5-oxo-7H-pyrrolo(3,4-b)pyrazin-7-yl) 2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazine-1-carboxylate
CID 45040708
6-chloro-3-[[(1R)-1-[6-[(4S)-4-[(5-fluoro-2-methyl-4-pyridinyl)methyl]-2-oxo-1,3-oxazolidin-3-yl]-4-methyl-2-pyridinyl]ethyl]amino]pyridine-2-carboxylic acid
CID 176297401
Zopiclone dihydrate
CID 129887264
[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;2-[6-methoxy-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]acetic acid
CID 24738000
6-(5-chloro-2-pyridinyl)-7-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazin-5-yl3-phenylpropanoate
CID 3249465
6-(5-chloro-2-pyridinyl)-7-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazin-5-yl3-methylbenzoate
CID 3319752

Frequently Asked Questions

What is the IUPAC name of [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;(2R)-2-hydroxy-2-phenylacetate?
The IUPAC name of [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;(2R)-2-hydroxy-2-phenylacetate (CID 131740051) is [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;(2R)-2-hydroxy-2-phenylacetate.
What is the SMILES notation for [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;(2R)-2-hydroxy-2-phenylacetate?
The canonical SMILES for [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;(2R)-2-hydroxy-2-phenylacetate is CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1.O=C([O-])[C@H](O)c1ccccc1.
What is the InChIKey of [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;(2R)-2-hydroxy-2-phenylacetate?
The InChIKey is PQJIEQIINWGMLD-SUWLFBPYSA-M. The full InChI is InChI=1S/C17H17ClN6O3.C8H8O3/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;9-7(8(10)11)6-4-2-1-3-5-6/h2-5,10,16H,6-9H2,1H3;1-5,7,9H,(H,10,11)/p-1/t16-;7-/m01/s1.
What are the key properties of [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;(2R)-2-hydroxy-2-phenylacetate?
[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;(2R)-2-hydroxy-2-phenylacetate has a molecular weight of 539.96 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;(2R)-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 131740051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).