pentakis([6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate);2-(formyloxymethyl)-2-hydroxybutanedioic acid;3-formyloxypropanoic acid;(E)-3-formyloxyprop-2-enoic acid;(2R)-2-hydroxybutanedioic acid;(2R)-2-hydroxy-2-phenylacetic acid

C111H117Cl5N30O38 — CID 157276104

IUPACpentakis([6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate);2-(formyloxymethyl)-2-hydroxybutanedioic acid;3-formyloxypropanoic acid;(E)-3-formyloxyprop-2-enoic acid;(2R)-2-hydroxybutanedioic acid;(2R)-2-hydroxy-2-phenylacetic acid
SMILESCN1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1.CN1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1.CN1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1.CN1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1.CN1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1.O=C(O)C[C@@H](O)C(=O)O.O=C(O)[C@H](O)c1ccccc1.O=CO/C=C/C(=O)O.O=COCC(O)(CC(=O)O)C(=O)O.O=COCCC(=O)O
InChIInChI=1S/5C17H17ClN6O3.C8H8O3.C6H8O7.C4H6O5.C4H6O4.C4H4O4/c5*1-22-6-8-23(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;7-3-13-2-6(12,5(10)11)1-4(8)9;5-2(4(8)9)1-3(6)7;2*5-3-8-2-1-4(6)7/h5*2-5,10,16H,6-9H2,1H3;1-5,7,9H,(H,10,11);3,12H,1-2H2,(H,8,9)(H,10,11);2,5H,1H2,(H,6,7)(H,8,9);3H,1-2H2,(H,6,7);1-3H,(H,6,7)/b;;;;;;;;;2-1+/t;;;;;7-;;2-;;/m.....1.1../s1
InChIKeyAZCUDOFIEZHHKV-YHWGZRANSA-N
MW2656.59 g/mol
LogP5.39
Rot. Bonds28

About pentakis([6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate);2-(formyloxymethyl)-2-hydroxybutanedioic acid;3-formyloxypropanoic acid;(E)-3-formyloxyprop-2-enoic acid;(2R)-2-hydroxybutanedioic acid;(2R)-2-hydroxy-2-phenylacetic acid

pentakis([6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate);2-(formyloxymethyl)-2-hydroxybutanedioic acid;3-formyloxypropanoic acid;(E)-3-formyloxyprop-2-enoic acid;(2R)-2-hydroxybutanedioic acid;(2R)-2-hydroxy-2-phenylacetic acid (PubChem CID 157276104) has the molecular formula C111H117Cl5N30O38 and a molecular weight of 2656.59 g/mol. Its IUPAC name is pentakis([6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate);2-(formyloxymethyl)-2-hydroxybutanedioic acid;3-formyloxypropanoic acid;(E)-3-formyloxyprop-2-enoic acid;(2R)-2-hydroxybutanedioic acid;(2R)-2-hydroxy-2-phenylacetic acid.

Molecular Properties

Compound Namepentakis([6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate);2-(formyloxymethyl)-2-hydroxybutanedioic acid;3-formyloxypropanoic acid;(E)-3-formyloxyprop-2-enoic acid;(2R)-2-hydroxybutanedioic acid;(2R)-2-hydroxy-2-phenylacetic acid
PubChem CID157276104
Molecular FormulaC111H117Cl5N30O38
Molecular Weight2656.59 g/mol
Exact Mass2652.66
IUPAC Namepentakis([6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate);2-(formyloxymethyl)-2-hydroxybutanedioic acid;3-formyloxypropanoic acid;(E)-3-formyloxyprop-2-enoic acid;(2R)-2-hydroxybutanedioic acid;(2R)-2-hydroxy-2-phenylacetic acid
SMILESCN1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1.CN1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1.CN1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1.CN1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1.CN1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1.O=C(O)C[C@@H](O)C(=O)O.O=C(O)[C@H](O)c1ccccc1.O=CO/C=C/C(=O)O.O=COCC(O)(CC(=O)O)C(=O)O.O=COCCC(=O)O
InChIInChI=1S/5C17H17ClN6O3.C8H8O3.C6H8O7.C4H6O5.C4H6O4.C4H4O4/c5*1-22-6-8-23(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;7-3-13-2-6(12,5(10)11)1-4(8)9;5-2(4(8)9)1-3(6)7;2*5-3-8-2-1-4(6)7/h5*2-5,10,16H,6-9H2,1H3;1-5,7,9H,(H,10,11);3,12H,1-2H2,(H,8,9)(H,10,11);2,5H,1H2,(H,6,7)(H,8,9);3H,1-2H2,(H,6,7);1-3H,(H,6,7)/b;;;;;;;;;2-1+/t;;;;;7-;;2-;;/m.....1.1../s1
InChIKeyAZCUDOFIEZHHKV-YHWGZRANSA-N
XLogP5.39
TPSA859.49 Ų
H-Bond Donors10
H-Bond Acceptors51
Rotatable Bonds28
Heavy Atoms184
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002656.59
LogP ≤ 55.39
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1051

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze pentakis([6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate);2-(formyloxymethyl)-2-hydroxybutanedioic acid;3-formyloxypropanoic acid;(E)-3-formyloxyprop-2-enoic acid;(2R)-2-hydroxybutanedioic acid;(2R)-2-hydroxy-2-phenylacetic acid 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

[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;(2R)-2-hydroxy-2-phenylacetic acid
CID 44131868
[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;(2R)-2-hydroxy-2-phenylacetic acid
CID 44132030
[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;2,3-dibenzoyloxybutanedioic acid
CID 68572232
(S)-Zopiclone (R)-Mandelate
CID 131740051
pentakis([(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate);2-(formyloxymethyl)-2-hydroxybutanedioic acid;3-formyloxypropanoic acid;(E)-3-formyloxyprop-2-enoic acid;(2R)-2-hydroxybutanedioic acid;(2R)-2-hydroxy-2-phenylacetic acid
CID 157276103
CID 157737678
CID 157737678
[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] piperazine-1-carboxylate;bis([(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] piperazine-1-carboxylate);tris(3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid)
CID 157899847
bis([(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate);bis((2R)-2-hydroxy-2-phenylacetic acid)
CID 157925544
bis([(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate);bis((2S)-3-formyloxy-2-hydroxypropanoic acid)
CID 158352533
tetrakis([(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate);(2R,3S)-3-formyloxy-2,3-dihydroxypropanoic acid;(2S,3R)-3-formyloxy-2,3-dihydroxypropanoic acid;methanesulfonic acid;sulfuric acid
CID 158397825
tetrakis([6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate);(2R,3S)-3-formyloxy-2,3-dihydroxypropanoic acid;(2S,3R)-3-formyloxy-2,3-dihydroxypropanoic acid;methanesulfonic acid;sulfuric acid
CID 158397826
bis([(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate);bis((2R)-2-hydroxy-2-phenylacetic acid);oxolane
CID 158661710

Frequently Asked Questions

What is the IUPAC name of pentakis([6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate);2-(formyloxymethyl)-2-hydroxybutanedioic acid;3-formyloxypropanoic acid;(E)-3-formyloxyprop-2-enoic acid;(2R)-2-hydroxybutanedioic acid;(2R)-2-hydroxy-2-phenylacetic acid?
The IUPAC name of pentakis([6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate);2-(formyloxymethyl)-2-hydroxybutanedioic acid;3-formyloxypropanoic acid;(E)-3-formyloxyprop-2-enoic acid;(2R)-2-hydroxybutanedioic acid;(2R)-2-hydroxy-2-phenylacetic acid (CID 157276104) is pentakis([6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate);2-(formyloxymethyl)-2-hydroxybutanedioic acid;3-formyloxypropanoic acid;(E)-3-formyloxyprop-2-enoic acid;(2R)-2-hydroxybutanedioic acid;(2R)-2-hydroxy-2-phenylacetic acid.
What is the SMILES notation for pentakis([6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate);2-(formyloxymethyl)-2-hydroxybutanedioic acid;3-formyloxypropanoic acid;(E)-3-formyloxyprop-2-enoic acid;(2R)-2-hydroxybutanedioic acid;(2R)-2-hydroxy-2-phenylacetic acid?
The canonical SMILES for pentakis([6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate);2-(formyloxymethyl)-2-hydroxybutanedioic acid;3-formyloxypropanoic acid;(E)-3-formyloxyprop-2-enoic acid;(2R)-2-hydroxybutanedioic acid;(2R)-2-hydroxy-2-phenylacetic acid is CN1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1.CN1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1.CN1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1.CN1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1.CN1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1.O=C(O)C[C@@H](O)C(=O)O.O=C(O)[C@H](O)c1ccccc1.O=CO/C=C/C(=O)O.O=COCC(O)(CC(=O)O)C(=O)O.O=COCCC(=O)O.
What is the InChIKey of pentakis([6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate);2-(formyloxymethyl)-2-hydroxybutanedioic acid;3-formyloxypropanoic acid;(E)-3-formyloxyprop-2-enoic acid;(2R)-2-hydroxybutanedioic acid;(2R)-2-hydroxy-2-phenylacetic acid?
The InChIKey is AZCUDOFIEZHHKV-YHWGZRANSA-N. The full InChI is InChI=1S/5C17H17ClN6O3.C8H8O3.C6H8O7.C4H6O5.C4H6O4.C4H4O4/c5*1-22-6-8-23(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;7-3-13-2-6(12,5(10)11)1-4(8)9;5-2(4(8)9)1-3(6)7;2*5-3-8-2-1-4(6)7/h5*2-5,10,16H,6-9H2,1H3;1-5,7,9H,(H,10,11);3,12H,1-2H2,(H,8,9)(H,10,11);2,5H,1H2,(H,6,7)(H,8,9);3H,1-2H2,(H,6,7);1-3H,(H,6,7)/b;;;;;;;;;2-1+/t;;;;;7-;;2-;;/m.....1.1../s1.
What are the key properties of pentakis([6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate);2-(formyloxymethyl)-2-hydroxybutanedioic acid;3-formyloxypropanoic acid;(E)-3-formyloxyprop-2-enoic acid;(2R)-2-hydroxybutanedioic acid;(2R)-2-hydroxy-2-phenylacetic acid?
pentakis([6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate);2-(formyloxymethyl)-2-hydroxybutanedioic acid;3-formyloxypropanoic acid;(E)-3-formyloxyprop-2-enoic acid;(2R)-2-hydroxybutanedioic acid;(2R)-2-hydroxy-2-phenylacetic acid has a molecular weight of 2656.59 g/mol, XLogP of 5.39, 28 rotatable bonds, 10 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis([6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate);2-(formyloxymethyl)-2-hydroxybutanedioic acid;3-formyloxypropanoic acid;(E)-3-formyloxyprop-2-enoic acid;(2R)-2-hydroxybutanedioic acid;(2R)-2-hydroxy-2-phenylacetic acid is sourced from PubChem (CID 157276104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).