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

C24H28ClN7O8 — CID 68725983

IUPAC(2R)-2-acetamidopentanedioic acid;[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate
SMILESCC(=O)N[C@H](CCC(=O)O)C(=O)O.CN1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1
InChIInChI=1S/C17H17ClN6O3.C7H11NO5/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;1-4(9)8-5(7(12)13)2-3-6(10)11/h2-5,10,16H,6-9H2,1H3;5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t;5-/m.1/s1
InChIKeyCZPROVHJXBUFGE-QDXATWJZSA-N
MW577.98 g/mol
LogP1.01
Rot. Bonds7

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

(2R)-2-acetamidopentanedioic acid;[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate (PubChem CID 68725983) has the molecular formula C24H28ClN7O8 and a molecular weight of 577.98 g/mol. Its IUPAC name is (2R)-2-acetamidopentanedioic acid;[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-acetamidopentanedioic acid;[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate
PubChem CID68725983
Molecular FormulaC24H28ClN7O8
Molecular Weight577.98 g/mol
Exact Mass577.17
IUPAC Name(2R)-2-acetamidopentanedioic acid;[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate
SMILESCC(=O)N[C@H](CCC(=O)O)C(=O)O.CN1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1
InChIInChI=1S/C17H17ClN6O3.C7H11NO5/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;1-4(9)8-5(7(12)13)2-3-6(10)11/h2-5,10,16H,6-9H2,1H3;5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t;5-/m.1/s1
InChIKeyCZPROVHJXBUFGE-QDXATWJZSA-N
XLogP1.01
TPSA195.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.98
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamidopentanedioic acid;[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-acetamidopentanedioic acid;[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate (CID 68725983) is (2R)-2-acetamidopentanedioic acid;[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-acetamidopentanedioic acid;[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-acetamidopentanedioic acid;[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](CCC(=O)O)C(=O)O.CN1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1.
What is the InChIKey of (2R)-2-acetamidopentanedioic acid;[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate?
The InChIKey is CZPROVHJXBUFGE-QDXATWJZSA-N. The full InChI is InChI=1S/C17H17ClN6O3.C7H11NO5/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;1-4(9)8-5(7(12)13)2-3-6(10)11/h2-5,10,16H,6-9H2,1H3;5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t;5-/m.1/s1.
What are the key properties of (2R)-2-acetamidopentanedioic acid;[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate?
(2R)-2-acetamidopentanedioic acid;[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate has a molecular weight of 577.98 g/mol, XLogP of 1.01, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamidopentanedioic acid;[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 68725983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).