1-[4-(2-methoxy-6-methylquinolin-4-yl)piperazin-1-yl]-2-[4-methoxy-7-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

C27H26N8O4 — CID 5279810

About 1-[4-(2-methoxy-6-methylquinolin-4-yl)piperazin-1-yl]-2-[4-methoxy-7-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

1-[4-(2-methoxy-6-methylquinolin-4-yl)piperazin-1-yl]-2-[4-methoxy-7-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 5279810) has the molecular formula C27H26N8O4 and a molecular weight of 526.56 g/mol. Its IUPAC name is 1-[4-(2-methoxy-6-methylquinolin-4-yl)piperazin-1-yl]-2-[4-methoxy-7-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[4-(2-methoxy-6-methylquinolin-4-yl)piperazin-1-yl]-2-[4-methoxy-7-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• PubChem CID: 5279810
• Molecular Formula: C27H26N8O4
• Molecular Weight: 526.56 g/mol
• Exact Mass: 526.21
• IUPAC Name: 1-[4-(2-methoxy-6-methylquinolin-4-yl)piperazin-1-yl]-2-[4-methoxy-7-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• SMILES: COc1cc(N2CCN(C(=O)C(=O)c3c[nH]c4c(-n5cncn5)ncc(OC)c34)CC2)c2cc(C)ccc2n1
• InChI: InChI=1S/C27H26N8O4/c1-16-4-5-19-17(10-16)20(11-22(32-19)39-3)33-6-8-34(9-7-33)27(37)25(36)18-12-29-24-23(18)21(38-2)13-30-26(24)35-15-28-14-31-35/h4-5,10-15,29H,6-9H2,1-3H3
• InChIKey: YBZYKQIWMNDRRJ-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 131.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.56
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxy-6-methylquinolin-4-yl)piperazin-1-yl]-2-[4-methoxy-7-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The IUPAC name of 1-[4-(2-methoxy-6-methylquinolin-4-yl)piperazin-1-yl]-2-[4-methoxy-7-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 5279810) is 1-[4-(2-methoxy-6-methylquinolin-4-yl)piperazin-1-yl]-2-[4-methoxy-7-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

What is the SMILES notation for 1-[4-(2-methoxy-6-methylquinolin-4-yl)piperazin-1-yl]-2-[4-methoxy-7-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The canonical SMILES for 1-[4-(2-methoxy-6-methylquinolin-4-yl)piperazin-1-yl]-2-[4-methoxy-7-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is COc1cc(N2CCN(C(=O)C(=O)c3c[nH]c4c(-n5cncn5)ncc(OC)c34)CC2)c2cc(C)ccc2n1.

What is the InChIKey of 1-[4-(2-methoxy-6-methylquinolin-4-yl)piperazin-1-yl]-2-[4-methoxy-7-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The InChIKey is YBZYKQIWMNDRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N8O4/c1-16-4-5-19-17(10-16)20(11-22(32-19)39-3)33-6-8-34(9-7-33)27(37)25(36)18-12-29-24-23(18)21(38-2)13-30-26(24)35-15-28-14-31-35/h4-5,10-15,29H,6-9H2,1-3H3.

What are the key properties of 1-[4-(2-methoxy-6-methylquinolin-4-yl)piperazin-1-yl]-2-[4-methoxy-7-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

1-[4-(2-methoxy-6-methylquinolin-4-yl)piperazin-1-yl]-2-[4-methoxy-7-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 526.56 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2-methoxy-6-methylquinolin-4-yl)piperazin-1-yl]-2-[4-methoxy-7-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 5279810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).