1-(4-hydroxy-8-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

C27H23N7O4 — CID 44555788

About 1-(4-hydroxy-8-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

1-(4-hydroxy-8-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 44555788) has the molecular formula C27H23N7O4 and a molecular weight of 509.53 g/mol. Its IUPAC name is 1-(4-hydroxy-8-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-(4-hydroxy-8-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• PubChem CID: 44555788
• Molecular Formula: C27H23N7O4
• Molecular Weight: 509.53 g/mol
• Exact Mass: 509.18
• IUPAC Name: 1-(4-hydroxy-8-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• SMILES: COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3Cc4c(-c5ccccn5)cccc4C(O)C3)c12
• InChI: InChI=1S/C27H23N7O4/c1-15-31-14-34(32-15)26-24-23(22(38-2)11-30-26)18(10-29-24)25(36)27(37)33-12-19-16(20-8-3-4-9-28-20)6-5-7-17(19)21(35)13-33/h3-11,14,21,29,35H,12-13H2,1-2H3
• InChIKey: JSVFOGWMJTVASK-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 139.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.53
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-8-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The IUPAC name of 1-(4-hydroxy-8-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 44555788) is 1-(4-hydroxy-8-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-methoxy-7-(3-methyl-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-hydroxy-8-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The canonical SMILES for 1-(4-hydroxy-8-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3Cc4c(-c5ccccn5)cccc4C(O)C3)c12.

What is the InChIKey of 1-(4-hydroxy-8-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The InChIKey is JSVFOGWMJTVASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N7O4/c1-15-31-14-34(32-15)26-24-23(22(38-2)11-30-26)18(10-29-24)25(36)27(37)33-12-19-16(20-8-3-4-9-28-20)6-5-7-17(19)21(35)13-33/h3-11,14,21,29,35H,12-13H2,1-2H3.

What are the key properties of 1-(4-hydroxy-8-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

1-(4-hydroxy-8-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 509.53 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-hydroxy-8-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 44555788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).