dipotassium;acetyl acetate;[1-acetyl-3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]pyrrolo[2,3-b]pyridin-6-yl] acetate;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-oxo-1,7-dihydropyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;hydride;methanol;oxido formate

C73H76K2N12O21 — CID 159132369

IUPACdipotassium;acetyl acetate;[1-acetyl-3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]pyrrolo[2,3-b]pyridin-6-yl] acetate;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-oxo-1,7-dihydropyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;hydride;methanol;oxido formate
SMILESCC(=O)OC(C)=O.CC(=O)Oc1ccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)cn(C(C)=O)c2n1.CO.C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2[nH]c(=O)ccc12.C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1cnc2n(O)cccc1-2.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C25H24N4O6.2C21H20N4O4.C4H6O3.CH2O3.CH4O.2K.H/c1-15-13-27(24(33)18-7-5-4-6-8-18)11-12-28(15)25(34)22(32)20-14-29(16(2)30)23-19(20)9-10-21(26-23)35-17(3)31;1-14-13-23(20(27)15-6-3-2-4-7-15)10-11-24(14)21(28)18(26)17-12-22-19-16(17)8-5-9-25(19)29;1-13-12-24(20(28)14-5-3-2-4-6-14)9-10-25(13)21(29)18(27)16-11-22-19-15(16)7-8-17(26)23-19;1-3(5)7-4(2)6;2-1-4-3;1-2;;;/h4-10,14-15H,11-13H2,1-3H3;2-9,12,14,29H,10-11,13H2,1H3;2-8,11,13H,9-10,12H2,1H3,(H2,22,23,26);1-2H3;1,3H;2H,1H3;;;/q;;;;;;2*+1;-1/p-1/t15-;14-;13-;;;;;;/m111....../s1
InChIKeyYHBOPBNWWNSTSU-ARNCXKSASA-M
MW1535.67 g/mol
LogP-2.37
Rot. Bonds11

About dipotassium;acetyl acetate;[1-acetyl-3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]pyrrolo[2,3-b]pyridin-6-yl] acetate;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-oxo-1,7-dihydropyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;hydride;methanol;oxido formate

dipotassium;acetyl acetate;[1-acetyl-3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]pyrrolo[2,3-b]pyridin-6-yl] acetate;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-oxo-1,7-dihydropyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;hydride;methanol;oxido formate (PubChem CID 159132369) has the molecular formula C73H76K2N12O21 and a molecular weight of 1535.67 g/mol. Its IUPAC name is dipotassium;acetyl acetate;[1-acetyl-3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]pyrrolo[2,3-b]pyridin-6-yl] acetate;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-oxo-1,7-dihydropyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;hydride;methanol;oxido formate.

Molecular Properties

Compound Namedipotassium;acetyl acetate;[1-acetyl-3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]pyrrolo[2,3-b]pyridin-6-yl] acetate;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-oxo-1,7-dihydropyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;hydride;methanol;oxido formate
PubChem CID159132369
Molecular FormulaC73H76K2N12O21
Molecular Weight1535.67 g/mol
Exact Mass1534.45
IUPAC Namedipotassium;acetyl acetate;[1-acetyl-3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]pyrrolo[2,3-b]pyridin-6-yl] acetate;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-oxo-1,7-dihydropyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;hydride;methanol;oxido formate
SMILESCC(=O)OC(C)=O.CC(=O)Oc1ccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)cn(C(C)=O)c2n1.CO.C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2[nH]c(=O)ccc12.C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1cnc2n(O)cccc1-2.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C25H24N4O6.2C21H20N4O4.C4H6O3.CH2O3.CH4O.2K.H/c1-15-13-27(24(33)18-7-5-4-6-8-18)11-12-28(15)25(34)22(32)20-14-29(16(2)30)23-19(20)9-10-21(26-23)35-17(3)31;1-14-13-23(20(27)15-6-3-2-4-7-15)10-11-24(14)21(28)18(26)17-12-22-19-16(17)8-5-9-25(19)29;1-13-12-24(20(28)14-5-3-2-4-6-14)9-10-25(13)21(29)18(27)16-11-22-19-15(16)7-8-17(26)23-19;1-3(5)7-4(2)6;2-1-4-3;1-2;;;/h4-10,14-15H,11-13H2,1-3H3;2-9,12,14,29H,10-11,13H2,1H3;2-8,11,13H,9-10,12H2,1H3,(H2,22,23,26);1-2H3;1,3H;2H,1H3;;;/q;;;;;;2*+1;-1/p-1/t15-;14-;13-;;;;;;/m111....../s1
InChIKeyYHBOPBNWWNSTSU-ARNCXKSASA-M
XLogP-2.37
TPSA433.92 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds11
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001535.67
LogP ≤ 5-2.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze dipotassium;acetyl acetate;[1-acetyl-3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]pyrrolo[2,3-b]pyridin-6-yl] acetate;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-oxo-1,7-dihydropyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;hydride;methanol;oxido formate with MolForge

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Related Compounds

(2R,4R)-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;(2R,3R)-1-[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]-2-methylpiperidine-3-carboxylic acid
CID 157234191
1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-(methoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-[6-methoxy-1-(methoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone
CID 157283808
2-[6-ethoxy-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-ethyl-2-oxoacetamide;(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone
CID 157568028
potassium;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;methane;1-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(2R)-2-methylpiperazin-1-yl]ethane-1,2-dione;hydroxide
CID 157991406
[1-acetyl-3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]pyrrolo[2,3-b]pyridin-6-yl] acetate;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(1-prop-2-enylpyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
CID 158578824
potassium;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;1-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(2R)-2-methylpiperazin-1-yl]ethane-1,2-dione;hydroxide
CID 158621768
N,3-dimethylpyridin-2-amine;ethanol;ethyl 6-acetyloxy-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 2-hydroxy-1-methyl-3H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 7-hydroxypyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 6-oxo-1,7-dihydropyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methane;3-methylpyridin-2-amine
CID 158849840
1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylpyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl)methanone;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone
CID 159068743
bis((E)-4-[5-(5-acetyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one);(E)-4-[5-(6-acetyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[5-(1-hydroxyethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;phenyl 4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate;propan-2-yl 4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate
CID 161324107
2,6-difluoropyridine-3-carboxylic acid;(2,6-difluoro-3-pyridinyl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone;(2S,5R)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine;1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 161952632
CID 168321760
CID 168321760

Frequently Asked Questions

What is the IUPAC name of dipotassium;acetyl acetate;[1-acetyl-3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]pyrrolo[2,3-b]pyridin-6-yl] acetate;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-oxo-1,7-dihydropyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;hydride;methanol;oxido formate?
The IUPAC name of dipotassium;acetyl acetate;[1-acetyl-3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]pyrrolo[2,3-b]pyridin-6-yl] acetate;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-oxo-1,7-dihydropyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;hydride;methanol;oxido formate (CID 159132369) is dipotassium;acetyl acetate;[1-acetyl-3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]pyrrolo[2,3-b]pyridin-6-yl] acetate;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-oxo-1,7-dihydropyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;hydride;methanol;oxido formate.
What is the SMILES notation for dipotassium;acetyl acetate;[1-acetyl-3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]pyrrolo[2,3-b]pyridin-6-yl] acetate;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-oxo-1,7-dihydropyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;hydride;methanol;oxido formate?
The canonical SMILES for dipotassium;acetyl acetate;[1-acetyl-3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]pyrrolo[2,3-b]pyridin-6-yl] acetate;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-oxo-1,7-dihydropyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;hydride;methanol;oxido formate is CC(=O)OC(C)=O.CC(=O)Oc1ccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)cn(C(C)=O)c2n1.CO.C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2[nH]c(=O)ccc12.C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1cnc2n(O)cccc1-2.O=CO[O-].[H-].[K+].[K+].
What is the InChIKey of dipotassium;acetyl acetate;[1-acetyl-3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]pyrrolo[2,3-b]pyridin-6-yl] acetate;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-oxo-1,7-dihydropyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;hydride;methanol;oxido formate?
The InChIKey is YHBOPBNWWNSTSU-ARNCXKSASA-M. The full InChI is InChI=1S/C25H24N4O6.2C21H20N4O4.C4H6O3.CH2O3.CH4O.2K.H/c1-15-13-27(24(33)18-7-5-4-6-8-18)11-12-28(15)25(34)22(32)20-14-29(16(2)30)23-19(20)9-10-21(26-23)35-17(3)31;1-14-13-23(20(27)15-6-3-2-4-7-15)10-11-24(14)21(28)18(26)17-12-22-19-16(17)8-5-9-25(19)29;1-13-12-24(20(28)14-5-3-2-4-6-14)9-10-25(13)21(29)18(27)16-11-22-19-15(16)7-8-17(26)23-19;1-3(5)7-4(2)6;2-1-4-3;1-2;;;/h4-10,14-15H,11-13H2,1-3H3;2-9,12,14,29H,10-11,13H2,1H3;2-8,11,13H,9-10,12H2,1H3,(H2,22,23,26);1-2H3;1,3H;2H,1H3;;;/q;;;;;;2*+1;-1/p-1/t15-;14-;13-;;;;;;/m111....../s1.
What are the key properties of dipotassium;acetyl acetate;[1-acetyl-3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]pyrrolo[2,3-b]pyridin-6-yl] acetate;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-oxo-1,7-dihydropyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;hydride;methanol;oxido formate?
dipotassium;acetyl acetate;[1-acetyl-3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]pyrrolo[2,3-b]pyridin-6-yl] acetate;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-oxo-1,7-dihydropyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;hydride;methanol;oxido formate has a molecular weight of 1535.67 g/mol, XLogP of -2.37, 11 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;acetyl acetate;[1-acetyl-3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]pyrrolo[2,3-b]pyridin-6-yl] acetate;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-oxo-1,7-dihydropyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;hydride;methanol;oxido formate is sourced from PubChem (CID 159132369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).