1-[7-(2-aminoethynyl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;1-(6-benzoyl-4-oxo-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(6-hydroxy-4-methoxypyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;4-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrole-2-carbaldehyde;ethyl 2-(5-formyl-1H-pyrrol-3-yl)-2-oxoacetate;methyl 2-[[4-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrol-2-yl]methylamino]acetate;phenyl(piperazin-1-yl)methanone

C151H149N27O32 — CID 158565765

About 1-[7-(2-aminoethynyl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;1-(6-benzoyl-4-oxo-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(6-hydroxy-4-methoxypyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;4-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrole-2-carbaldehyde;ethyl 2-(5-formyl-1H-pyrrol-3-yl)-2-oxoacetate;methyl 2-[[4-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrol-2-yl]methylamino]acetate;phenyl(piperazin-1-yl)methanone

1-[7-(2-aminoethynyl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;1-(6-benzoyl-4-oxo-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(6-hydroxy-4-methoxypyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;4-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrole-2-carbaldehyde;ethyl 2-(5-formyl-1H-pyrrol-3-yl)-2-oxoacetate;methyl 2-[[4-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrol-2-yl]methylamino]acetate;phenyl(piperazin-1-yl)methanone (PubChem CID 158565765) has the molecular formula C151H149N27O32 and a molecular weight of 2854.01 g/mol. Its IUPAC name is 1-[7-(2-aminoethynyl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;1-(6-benzoyl-4-oxo-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(6-hydroxy-4-methoxypyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;4-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrole-2-carbaldehyde;ethyl 2-(5-formyl-1H-pyrrol-3-yl)-2-oxoacetate;methyl 2-[[4-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrol-2-yl]methylamino]acetate;phenyl(piperazin-1-yl)methanone.

Molecular Properties

• Compound Name: 1-[7-(2-aminoethynyl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;1-(6-benzoyl-4-oxo-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(6-hydroxy-4-methoxypyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;4-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrole-2-carbaldehyde;ethyl 2-(5-formyl-1H-pyrrol-3-yl)-2-oxoacetate;methyl 2-[[4-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrol-2-yl]methylamino]acetate;phenyl(piperazin-1-yl)methanone
• PubChem CID: 158565765
• Molecular Formula: C151H149N27O32
• Molecular Weight: 2854.01 g/mol
• Exact Mass: 2852.09
• IUPAC Name: 1-[7-(2-aminoethynyl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;1-(6-benzoyl-4-oxo-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(6-hydroxy-4-methoxypyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;4-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrole-2-carbaldehyde;ethyl 2-(5-formyl-1H-pyrrol-3-yl)-2-oxoacetate;methyl 2-[[4-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrol-2-yl]methylamino]acetate;phenyl(piperazin-1-yl)methanone
• SMILES: CCOC(=O)C(=O)c1c[nH]c(C=O)c1.COC(=O)CNCc1cc(C(=O)C(=O)N2CCN(C(=O)c3ccccc3)CC2)c[nH]1.COc1cn(O)cc2ncc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c1-2.COc1cnc(C#CN)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12.COc1cncc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12.O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c1C(=O)CN(C(=O)c1ccccc1)C2.O=C(c1ccccc1)N1CCNCC1.O=Cc1cc(C(=O)C(=O)N2CCN(C(=O)c3ccccc3)CC2)c[nH]1
• InChI: InChI=1S/C27H24N4O5.C23H21N5O4.C21H20N4O5.C21H24N4O5.C21H20N4O4.C18H17N3O4.C11H14N2O.C9H9NO4/c32-22-17-31(26(35)19-9-5-2-6-10-19)16-21-23(22)20(15-28-21)24(33)27(36)30-13-11-29(12-14-30)25(34)18-7-3-1-4-8-18;1-32-18-14-25-17(7-8-24)20-19(18)16(13-26-20)21(29)23(31)28-11-9-27(10-12-28)22(30)15-5-3-2-4-6-15;1-30-17-13-25(29)12-16-18(17)15(11-22-16)19(26)21(28)24-9-7-23(8-10-24)20(27)14-5-3-2-4-6-14;1-30-18(26)14-22-13-17-11-16(12-23-17)19(27)21(29)25-9-7-24(8-10-25)20(28)15-5-3-2-4-6-15;1-29-17-13-22-12-16-18(17)15(11-23-16)19(26)21(28)25-9-7-24(8-10-25)20(27)14-5-3-2-4-6-14;22-12-15-10-14(11-19-15)16(23)18(25)21-8-6-20(7-9-21)17(24)13-4-2-1-3-5-13;14-11(10-4-2-1-3-5-10)13-8-6-12-7-9-13;1-2-14-9(13)8(12)6-3-7(5-11)10-4-6/h1-10,15,28H,11-14,16-17H2;2-6,13-14,26H,9-12,24H2,1H3;2-6,11-13,29H,7-10H2,1H3;2-6,11-12,22-23H,7-10,13-14H2,1H3;2-6,11-13,23H,7-10H2,1H3;1-5,10-12,19H,6-9H2;1-5,12H,6-9H2;3-5,10H,2H2,1H3
• InChIKey: VCBMMTAPSPMOKZ-UHFFFAOYSA-N
• XLogP: 8.91
• TPSA: 743.98 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 39
• Rotatable Bonds: 32
• Heavy Atoms: 210
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2854.01
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[7-(2-aminoethynyl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;1-(6-benzoyl-4-oxo-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(6-hydroxy-4-methoxypyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;4-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrole-2-carbaldehyde;ethyl 2-(5-formyl-1H-pyrrol-3-yl)-2-oxoacetate;methyl 2-[[4-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrol-2-yl]methylamino]acetate;phenyl(piperazin-1-yl)methanone?

The IUPAC name of 1-[7-(2-aminoethynyl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;1-(6-benzoyl-4-oxo-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(6-hydroxy-4-methoxypyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;4-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrole-2-carbaldehyde;ethyl 2-(5-formyl-1H-pyrrol-3-yl)-2-oxoacetate;methyl 2-[[4-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrol-2-yl]methylamino]acetate;phenyl(piperazin-1-yl)methanone (CID 158565765) is 1-[7-(2-aminoethynyl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;1-(6-benzoyl-4-oxo-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(6-hydroxy-4-methoxypyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;4-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrole-2-carbaldehyde;ethyl 2-(5-formyl-1H-pyrrol-3-yl)-2-oxoacetate;methyl 2-[[4-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrol-2-yl]methylamino]acetate;phenyl(piperazin-1-yl)methanone.

What is the SMILES notation for 1-[7-(2-aminoethynyl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;1-(6-benzoyl-4-oxo-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(6-hydroxy-4-methoxypyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;4-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrole-2-carbaldehyde;ethyl 2-(5-formyl-1H-pyrrol-3-yl)-2-oxoacetate;methyl 2-[[4-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrol-2-yl]methylamino]acetate;phenyl(piperazin-1-yl)methanone?

The canonical SMILES for 1-[7-(2-aminoethynyl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;1-(6-benzoyl-4-oxo-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(6-hydroxy-4-methoxypyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;4-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrole-2-carbaldehyde;ethyl 2-(5-formyl-1H-pyrrol-3-yl)-2-oxoacetate;methyl 2-[[4-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrol-2-yl]methylamino]acetate;phenyl(piperazin-1-yl)methanone is CCOC(=O)C(=O)c1c[nH]c(C=O)c1.COC(=O)CNCc1cc(C(=O)C(=O)N2CCN(C(=O)c3ccccc3)CC2)c[nH]1.COc1cn(O)cc2ncc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c1-2.COc1cnc(C#CN)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12.COc1cncc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12.O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c1C(=O)CN(C(=O)c1ccccc1)C2.O=C(c1ccccc1)N1CCNCC1.O=Cc1cc(C(=O)C(=O)N2CCN(C(=O)c3ccccc3)CC2)c[nH]1.

What is the InChIKey of 1-[7-(2-aminoethynyl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;1-(6-benzoyl-4-oxo-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(6-hydroxy-4-methoxypyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;4-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrole-2-carbaldehyde;ethyl 2-(5-formyl-1H-pyrrol-3-yl)-2-oxoacetate;methyl 2-[[4-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrol-2-yl]methylamino]acetate;phenyl(piperazin-1-yl)methanone?

The InChIKey is VCBMMTAPSPMOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O5.C23H21N5O4.C21H20N4O5.C21H24N4O5.C21H20N4O4.C18H17N3O4.C11H14N2O.C9H9NO4/c32-22-17-31(26(35)19-9-5-2-6-10-19)16-21-23(22)20(15-28-21)24(33)27(36)30-13-11-29(12-14-30)25(34)18-7-3-1-4-8-18;1-32-18-14-25-17(7-8-24)20-19(18)16(13-26-20)21(29)23(31)28-11-9-27(10-12-28)22(30)15-5-3-2-4-6-15;1-30-17-13-25(29)12-16-18(17)15(11-22-16)19(26)21(28)24-9-7-23(8-10-24)20(27)14-5-3-2-4-6-14;1-30-18(26)14-22-13-17-11-16(12-23-17)19(27)21(29)25-9-7-24(8-10-25)20(28)15-5-3-2-4-6-15;1-29-17-13-22-12-16-18(17)15(11-23-16)19(26)21(28)25-9-7-24(8-10-25)20(27)14-5-3-2-4-6-14;22-12-15-10-14(11-19-15)16(23)18(25)21-8-6-20(7-9-21)17(24)13-4-2-1-3-5-13;14-11(10-4-2-1-3-5-10)13-8-6-12-7-9-13;1-2-14-9(13)8(12)6-3-7(5-11)10-4-6/h1-10,15,28H,11-14,16-17H2;2-6,13-14,26H,9-12,24H2,1H3;2-6,11-13,29H,7-10H2,1H3;2-6,11-12,22-23H,7-10,13-14H2,1H3;2-6,11-13,23H,7-10H2,1H3;1-5,10-12,19H,6-9H2;1-5,12H,6-9H2;3-5,10H,2H2,1H3.

What are the key properties of 1-[7-(2-aminoethynyl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;1-(6-benzoyl-4-oxo-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(6-hydroxy-4-methoxypyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;4-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrole-2-carbaldehyde;ethyl 2-(5-formyl-1H-pyrrol-3-yl)-2-oxoacetate;methyl 2-[[4-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrol-2-yl]methylamino]acetate;phenyl(piperazin-1-yl)methanone?

1-[7-(2-aminoethynyl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;1-(6-benzoyl-4-oxo-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(6-hydroxy-4-methoxypyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;4-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrole-2-carbaldehyde;ethyl 2-(5-formyl-1H-pyrrol-3-yl)-2-oxoacetate;methyl 2-[[4-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrol-2-yl]methylamino]acetate;phenyl(piperazin-1-yl)methanone has a molecular weight of 2854.01 g/mol, XLogP of 8.91, 32 rotatable bonds, 10 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(2-aminoethynyl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;1-(6-benzoyl-4-oxo-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(6-hydroxy-4-methoxypyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;4-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrole-2-carbaldehyde;ethyl 2-(5-formyl-1H-pyrrol-3-yl)-2-oxoacetate;methyl 2-[[4-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrol-2-yl]methylamino]acetate;phenyl(piperazin-1-yl)methanone is sourced from PubChem (CID 158565765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).