ethyl 2-[4-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]pyridine-3-carboxylate

C25H26N8O5 — CID 24874923

About ethyl 2-[4-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]pyridine-3-carboxylate

ethyl 2-[4-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 24874923) has the molecular formula C25H26N8O5 and a molecular weight of 518.53 g/mol. Its IUPAC name is ethyl 2-[4-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[4-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]pyridine-3-carboxylate
• PubChem CID: 24874923
• Molecular Formula: C25H26N8O5
• Molecular Weight: 518.53 g/mol
• Exact Mass: 518.20
• IUPAC Name: ethyl 2-[4-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1cccnc1N1CCN(C(=O)C(=O)c2c[nH]c3c(-n4cnc(C)n4)ncc(OC)c23)CC1
• InChI: InChI=1S/C25H26N8O5/c1-4-38-25(36)16-6-5-7-26-22(16)31-8-10-32(11-9-31)24(35)21(34)17-12-27-20-19(17)18(37-3)13-28-23(20)33-14-29-15(2)30-33/h5-7,12-14,27H,4,8-11H2,1-3H3
• InChIKey: AKZLKUMZHQHOAE-UHFFFAOYSA-N
• XLogP: 1.56
• TPSA: 148.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.53
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]pyridine-3-carboxylate?

The IUPAC name of ethyl 2-[4-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]pyridine-3-carboxylate (CID 24874923) is ethyl 2-[4-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 2-[4-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]pyridine-3-carboxylate?

The canonical SMILES for ethyl 2-[4-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cccnc1N1CCN(C(=O)C(=O)c2c[nH]c3c(-n4cnc(C)n4)ncc(OC)c23)CC1.

What is the InChIKey of ethyl 2-[4-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]pyridine-3-carboxylate?

The InChIKey is AKZLKUMZHQHOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O5/c1-4-38-25(36)16-6-5-7-26-22(16)31-8-10-32(11-9-31)24(35)21(34)17-12-27-20-19(17)18(37-3)13-28-23(20)33-14-29-15(2)30-33/h5-7,12-14,27H,4,8-11H2,1-3H3.

What are the key properties of ethyl 2-[4-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]pyridine-3-carboxylate?

ethyl 2-[4-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 518.53 g/mol, XLogP of 1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 24874923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).