[4-(benzimidazol-1-yl)phenyl]-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone

C25H23N3O4 — CID 78824493

About [4-(benzimidazol-1-yl)phenyl]-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone

[4-(benzimidazol-1-yl)phenyl]-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 78824493) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is [4-(benzimidazol-1-yl)phenyl]-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

• Compound Name: [4-(benzimidazol-1-yl)phenyl]-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
• PubChem CID: 78824493
• Molecular Formula: C25H23N3O4
• Molecular Weight: 429.48 g/mol
• Exact Mass: 429.17
• IUPAC Name: [4-(benzimidazol-1-yl)phenyl]-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
• SMILES: COc1ccc(OC)c2c1CN(C(=O)c1ccc(-n3cnc4ccccc43)cc1)CC2O
• InChI: InChI=1S/C25H23N3O4/c1-31-22-11-12-23(32-2)24-18(22)13-27(14-21(24)29)25(30)16-7-9-17(10-8-16)28-15-26-19-5-3-4-6-20(19)28/h3-12,15,21,29H,13-14H2,1-2H3
• InChIKey: SGBPDDUJQSDSNA-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 76.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.48
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-(benzimidazol-1-yl)phenyl]-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?

The IUPAC name of [4-(benzimidazol-1-yl)phenyl]-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 78824493) is [4-(benzimidazol-1-yl)phenyl]-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

What is the SMILES notation for [4-(benzimidazol-1-yl)phenyl]-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?

The canonical SMILES for [4-(benzimidazol-1-yl)phenyl]-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone is COc1ccc(OC)c2c1CN(C(=O)c1ccc(-n3cnc4ccccc43)cc1)CC2O.

What is the InChIKey of [4-(benzimidazol-1-yl)phenyl]-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?

The InChIKey is SGBPDDUJQSDSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4/c1-31-22-11-12-23(32-2)24-18(22)13-27(14-21(24)29)25(30)16-7-9-17(10-8-16)28-15-26-19-5-3-4-6-20(19)28/h3-12,15,21,29H,13-14H2,1-2H3.

What are the key properties of [4-(benzimidazol-1-yl)phenyl]-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?

[4-(benzimidazol-1-yl)phenyl]-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 429.48 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(benzimidazol-1-yl)phenyl]-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 78824493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).