[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

C71H70N12O12 — CID 158578824

IUPAC[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
SMILESC=CCn1cc(C(=O)C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2C)c2cccnc21.CC(=O)Oc1ccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)cn(C(C)=O)c2n1.C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1cn(C)c2ncccc12
InChIInChI=1S/C25H24N4O6.C24H24N4O3.C22H22N4O3/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;1-3-12-26-16-20(19-10-7-11-25-22(19)26)21(29)24(31)28-14-13-27(15-17(28)2)23(30)18-8-5-4-6-9-18;1-15-13-25(21(28)16-7-4-3-5-8-16)11-12-26(15)22(29)19(27)18-14-24(2)20-17(18)9-6-10-23-20/h4-10,14-15H,11-13H2,1-3H3;3-11,16-17H,1,12-15H2,2H3;3-10,14-15H,11-13H2,1-2H3/t15-;17-;15-/m111/s1
InChIKeyHSZNHMHQJGRNQS-DAQNJHMTSA-N
MW1283.41 g/mol
LogP7.08
Rot. Bonds12

About [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

[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 (PubChem CID 158578824) has the molecular formula C71H70N12O12 and a molecular weight of 1283.41 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID158578824
Molecular FormulaC71H70N12O12
Molecular Weight1283.41 g/mol
Exact Mass1282.52
IUPAC Name[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
SMILESC=CCn1cc(C(=O)C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2C)c2cccnc21.CC(=O)Oc1ccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)cn(C(C)=O)c2n1.C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1cn(C)c2ncccc12
InChIInChI=1S/C25H24N4O6.C24H24N4O3.C22H22N4O3/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;1-3-12-26-16-20(19-10-7-11-25-22(19)26)21(29)24(31)28-14-13-27(15-17(28)2)23(30)18-8-5-4-6-9-18;1-15-13-25(21(28)16-7-4-3-5-8-16)11-12-26(15)22(29)19(27)18-14-24(2)20-17(18)9-6-10-23-20/h4-10,14-15H,11-13H2,1-3H3;3-11,16-17H,1,12-15H2,2H3;3-10,14-15H,11-13H2,1-2H3/t15-;17-;15-/m111/s1
InChIKeyHSZNHMHQJGRNQS-DAQNJHMTSA-N
XLogP7.08
TPSA269.90 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001283.41
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [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 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

[1-acetyl-3-[2-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-oxo-acetyl]pyrrolo[2,3-b]pyridin-6-yl] acetate
CID 507779
Tris[[5-[[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]carbamoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl] phosphate
CID 117925510
[1-Acetyl-3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]pyrrolo[2,3-b]pyridin-6-yl] acetate
CID 22476261
[1-Acetyl-3-[2-(7-benzoyl-4,7-diazaspiro[2.5]octan-4-yl)-2-oxoacetyl]pyrrolo[2,3-b]pyridin-6-yl] acetate
CID 142081928
8-[4-Dibenzofuran-2-yl-6-(6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-1,3,5-triazin-2-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 156333501
8-[4-Dibenzofuran-1-yl-6-(6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-1,3,5-triazin-2-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 156333644
(3S)-5'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,2'-3H-furo[2,3-b]pyridine]-2-one;(3R)-5'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,2'-3H-furo[2,3-b]pyridine]-2-one;methane
CID 157235435
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
[4-[[2-(2,2-dimethylpropanoyl)imidazo[1,2-a]pyridin-6-yl]carbamoyl]phenyl] 4-methylpiperazine-1-carboxylate;[4-[[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamoyl]phenyl] 4-methylpiperazine-1-carboxylate;[4-[[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]carbamoyl]phenyl] 4-methylpiperazine-1-carboxylate
CID 157635043
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;pyrrolidine
CID 157688008
2-[5-[(2R)-4-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide;[(2R)-4-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone
CID 158765629

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=CCn1cc(C(=O)C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2C)c2cccnc21.CC(=O)Oc1ccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)cn(C(C)=O)c2n1.C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1cn(C)c2ncccc12.
What is the InChIKey of [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?
The InChIKey is HSZNHMHQJGRNQS-DAQNJHMTSA-N. The full InChI is InChI=1S/C25H24N4O6.C24H24N4O3.C22H22N4O3/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;1-3-12-26-16-20(19-10-7-11-25-22(19)26)21(29)24(31)28-14-13-27(15-17(28)2)23(30)18-8-5-4-6-9-18;1-15-13-25(21(28)16-7-4-3-5-8-16)11-12-26(15)22(29)19(27)18-14-24(2)20-17(18)9-6-10-23-20/h4-10,14-15H,11-13H2,1-3H3;3-11,16-17H,1,12-15H2,2H3;3-10,14-15H,11-13H2,1-2H3/t15-;17-;15-/m111/s1.
What are the key properties of [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?
[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 has a molecular weight of 1283.41 g/mol, XLogP of 7.08, 12 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 158578824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).