3-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-4-hydroxy-1-methylimidazol-2-one

C20H19Cl2N3O2 — CID 91052953

About 3-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-4-hydroxy-1-methylimidazol-2-one

3-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-4-hydroxy-1-methylimidazol-2-one (PubChem CID 91052953) has the molecular formula C20H19Cl2N3O2 and a molecular weight of 404.30 g/mol. Its IUPAC name is 3-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-4-hydroxy-1-methylimidazol-2-one.

Molecular Properties

• Compound Name: 3-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-4-hydroxy-1-methylimidazol-2-one
• PubChem CID: 91052953
• Molecular Formula: C20H19Cl2N3O2
• Molecular Weight: 404.30 g/mol
• Exact Mass: 403.09
• IUPAC Name: 3-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-4-hydroxy-1-methylimidazol-2-one
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2ccccc2-n2c(O)cn(C)c2=O)C1
• InChI: InChI=1S/C20H19Cl2N3O2/c1-23-9-15(14-7-12(21)8-17(22)16(14)10-23)13-5-3-4-6-18(13)25-19(26)11-24(2)20(25)27/h3-8,11,15,26H,9-10H2,1-2H3/t15-/m0/s1
• InChIKey: OYVHILSIKRBJFT-HNNXBMFYSA-N
• XLogP: 3.77
• TPSA: 50.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.30
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-4-hydroxy-1-methylimidazol-2-one?

The IUPAC name of 3-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-4-hydroxy-1-methylimidazol-2-one (CID 91052953) is 3-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-4-hydroxy-1-methylimidazol-2-one.

What is the SMILES notation for 3-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-4-hydroxy-1-methylimidazol-2-one?

The canonical SMILES for 3-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-4-hydroxy-1-methylimidazol-2-one is CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2ccccc2-n2c(O)cn(C)c2=O)C1.

What is the InChIKey of 3-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-4-hydroxy-1-methylimidazol-2-one?

The InChIKey is OYVHILSIKRBJFT-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O2/c1-23-9-15(14-7-12(21)8-17(22)16(14)10-23)13-5-3-4-6-18(13)25-19(26)11-24(2)20(25)27/h3-8,11,15,26H,9-10H2,1-2H3/t15-/m0/s1.

What are the key properties of 3-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-4-hydroxy-1-methylimidazol-2-one?

3-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-4-hydroxy-1-methylimidazol-2-one has a molecular weight of 404.30 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-4-hydroxy-1-methylimidazol-2-one is sourced from PubChem (CID 91052953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).