1-(4-benzoyl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(2,3,5,6-tetradeuterio-4-methylbenzoyl)piperazin-1-yl]ethane-1,2-dione;1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(2,3,5,6-tetradeuterio-4-methylbenzoyl)piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(2,3,5,6-tetradeuterio-4-methylbenzoyl)piperazin-1-yl]ethane-1,2-dione

C92H93N19O19 — CID 162144068

About 1-(4-benzoyl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(2,3,5,6-tetradeuterio-4-methylbenzoyl)piperazin-1-yl]ethane-1,2-dione;1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(2,3,5,6-tetradeuterio-4-methylbenzoyl)piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(2,3,5,6-tetradeuterio-4-methylbenzoyl)piperazin-1-yl]ethane-1,2-dione

1-(4-benzoyl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(2,3,5,6-tetradeuterio-4-methylbenzoyl)piperazin-1-yl]ethane-1,2-dione;1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(2,3,5,6-tetradeuterio-4-methylbenzoyl)piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(2,3,5,6-tetradeuterio-4-methylbenzoyl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 162144068) has the molecular formula C92H93N19O19 and a molecular weight of 1805.09 g/mol. Its IUPAC name is 1-(4-benzoyl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(2,3,5,6-tetradeuterio-4-methylbenzoyl)piperazin-1-yl]ethane-1,2-dione;1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(2,3,5,6-tetradeuterio-4-methylbenzoyl)piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(2,3,5,6-tetradeuterio-4-methylbenzoyl)piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-(4-benzoyl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(2,3,5,6-tetradeuterio-4-methylbenzoyl)piperazin-1-yl]ethane-1,2-dione;1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(2,3,5,6-tetradeuterio-4-methylbenzoyl)piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(2,3,5,6-tetradeuterio-4-methylbenzoyl)piperazin-1-yl]ethane-1,2-dione
• PubChem CID: 162144068
• Molecular Formula: C92H93N19O19
• Molecular Weight: 1805.09 g/mol
• Exact Mass: 1803.92
• IUPAC Name: 1-(4-benzoyl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(2,3,5,6-tetradeuterio-4-methylbenzoyl)piperazin-1-yl]ethane-1,2-dione;1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(2,3,5,6-tetradeuterio-4-methylbenzoyl)piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(2,3,5,6-tetradeuterio-4-methylbenzoyl)piperazin-1-yl]ethane-1,2-dione
• SMILES: [2H]C1([2H])N(C(=O)C(=O)c2c[nH]c3c(OC)ncc(OC)c23)C([2H])([2H])C([2H])([2H])N(C(=O)c2ccccc2)C1([2H])[2H].[2H]c1c([2H])c(C(=O)N2C([2H])([2H])C([2H])([2H])N(C(=O)C(=O)c3c[nH]c4c(-n5ccnn5)ncc(OC)c34)C([2H])([2H])C2([2H])[2H])c([2H])c([2H])c1C.[2H]c1c([2H])c(C(=O)N2C([2H])([2H])C([2H])([2H])N(C(=O)C(=O)c3c[nH]c4c(OC)ncc(OC)c34)C([2H])([2H])C2([2H])[2H])c([2H])c([2H])c1C.[2H]c1c([2H])c(C(=O)N2CCN(C(=O)C(=O)c3c[nH]c4c(OC)ncc(OC)c34)CC2)c([2H])c([2H])c1C
• InChI: InChI=1S/C24H23N7O4.2C23H24N4O5.C22H22N4O5/c1-15-3-5-16(6-4-15)23(33)29-9-11-30(12-10-29)24(34)21(32)17-13-25-20-19(17)18(35-2)14-26-22(20)31-8-7-27-28-31;2*1-14-4-6-15(7-5-14)22(29)26-8-10-27(11-9-26)23(30)20(28)16-12-24-19-18(16)17(31-2)13-25-21(19)32-3;1-30-16-13-24-20(31-2)18-17(16)15(12-23-18)19(27)22(29)26-10-8-25(9-11-26)21(28)14-6-4-3-5-7-14/h3-8,13-14,25H,9-12H2,1-2H3;2*4-7,12-13,24H,8-11H2,1-3H3;3-7,12-13,23H,8-11H2,1-2H3/i3D,4D,5D,6D,9D2,10D2,11D2,12D2;4D,5D,6D,7D,8D2,9D2,10D2,11D2;4D,5D,6D,7D;8D2,9D2,10D2,11D2
• InChIKey: ZKHVJIYMJGHUNY-NNNDUICCSA-N
• XLogP: 7.49
• TPSA: 440.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 20
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1805.09
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoyl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(2,3,5,6-tetradeuterio-4-methylbenzoyl)piperazin-1-yl]ethane-1,2-dione;1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(2,3,5,6-tetradeuterio-4-methylbenzoyl)piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(2,3,5,6-tetradeuterio-4-methylbenzoyl)piperazin-1-yl]ethane-1,2-dione?

The IUPAC name of 1-(4-benzoyl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(2,3,5,6-tetradeuterio-4-methylbenzoyl)piperazin-1-yl]ethane-1,2-dione;1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(2,3,5,6-tetradeuterio-4-methylbenzoyl)piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(2,3,5,6-tetradeuterio-4-methylbenzoyl)piperazin-1-yl]ethane-1,2-dione (CID 162144068) is 1-(4-benzoyl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(2,3,5,6-tetradeuterio-4-methylbenzoyl)piperazin-1-yl]ethane-1,2-dione;1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(2,3,5,6-tetradeuterio-4-methylbenzoyl)piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(2,3,5,6-tetradeuterio-4-methylbenzoyl)piperazin-1-yl]ethane-1,2-dione.

What is the SMILES notation for 1-(4-benzoyl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(2,3,5,6-tetradeuterio-4-methylbenzoyl)piperazin-1-yl]ethane-1,2-dione;1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(2,3,5,6-tetradeuterio-4-methylbenzoyl)piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(2,3,5,6-tetradeuterio-4-methylbenzoyl)piperazin-1-yl]ethane-1,2-dione?

The canonical SMILES for 1-(4-benzoyl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(2,3,5,6-tetradeuterio-4-methylbenzoyl)piperazin-1-yl]ethane-1,2-dione;1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(2,3,5,6-tetradeuterio-4-methylbenzoyl)piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(2,3,5,6-tetradeuterio-4-methylbenzoyl)piperazin-1-yl]ethane-1,2-dione is [2H]C1([2H])N(C(=O)C(=O)c2c[nH]c3c(OC)ncc(OC)c23)C([2H])([2H])C([2H])([2H])N(C(=O)c2ccccc2)C1([2H])[2H].[2H]c1c([2H])c(C(=O)N2C([2H])([2H])C([2H])([2H])N(C(=O)C(=O)c3c[nH]c4c(-n5ccnn5)ncc(OC)c34)C([2H])([2H])C2([2H])[2H])c([2H])c([2H])c1C.[2H]c1c([2H])c(C(=O)N2C([2H])([2H])C([2H])([2H])N(C(=O)C(=O)c3c[nH]c4c(OC)ncc(OC)c34)C([2H])([2H])C2([2H])[2H])c([2H])c([2H])c1C.[2H]c1c([2H])c(C(=O)N2CCN(C(=O)C(=O)c3c[nH]c4c(OC)ncc(OC)c34)CC2)c([2H])c([2H])c1C.

What is the InChIKey of 1-(4-benzoyl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(2,3,5,6-tetradeuterio-4-methylbenzoyl)piperazin-1-yl]ethane-1,2-dione;1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(2,3,5,6-tetradeuterio-4-methylbenzoyl)piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(2,3,5,6-tetradeuterio-4-methylbenzoyl)piperazin-1-yl]ethane-1,2-dione?

The InChIKey is ZKHVJIYMJGHUNY-NNNDUICCSA-N. The full InChI is InChI=1S/C24H23N7O4.2C23H24N4O5.C22H22N4O5/c1-15-3-5-16(6-4-15)23(33)29-9-11-30(12-10-29)24(34)21(32)17-13-25-20-19(17)18(35-2)14-26-22(20)31-8-7-27-28-31;2*1-14-4-6-15(7-5-14)22(29)26-8-10-27(11-9-26)23(30)20(28)16-12-24-19-18(16)17(31-2)13-25-21(19)32-3;1-30-16-13-24-20(31-2)18-17(16)15(12-23-18)19(27)22(29)26-10-8-25(9-11-26)21(28)14-6-4-3-5-7-14/h3-8,13-14,25H,9-12H2,1-2H3;2*4-7,12-13,24H,8-11H2,1-3H3;3-7,12-13,23H,8-11H2,1-2H3/i3D,4D,5D,6D,9D2,10D2,11D2,12D2;4D,5D,6D,7D,8D2,9D2,10D2,11D2;4D,5D,6D,7D;8D2,9D2,10D2,11D2.

What are the key properties of 1-(4-benzoyl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(2,3,5,6-tetradeuterio-4-methylbenzoyl)piperazin-1-yl]ethane-1,2-dione;1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(2,3,5,6-tetradeuterio-4-methylbenzoyl)piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(2,3,5,6-tetradeuterio-4-methylbenzoyl)piperazin-1-yl]ethane-1,2-dione?

1-(4-benzoyl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(2,3,5,6-tetradeuterio-4-methylbenzoyl)piperazin-1-yl]ethane-1,2-dione;1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(2,3,5,6-tetradeuterio-4-methylbenzoyl)piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(2,3,5,6-tetradeuterio-4-methylbenzoyl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 1805.09 g/mol, XLogP of 7.49, 20 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-benzoyl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(2,3,5,6-tetradeuterio-4-methylbenzoyl)piperazin-1-yl]ethane-1,2-dione;1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(2,3,5,6-tetradeuterio-4-methylbenzoyl)piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(2,3,5,6-tetradeuterio-4-methylbenzoyl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 162144068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).