1-[5-[[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one

C30H30ClN3O3 — CID 58318148

About 1-[5-[[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one

1-[5-[[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one (PubChem CID 58318148) has the molecular formula C30H30ClN3O3 and a molecular weight of 516.04 g/mol. Its IUPAC name is 1-[5-[[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one.

Molecular Properties

• Compound Name: 1-[5-[[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one
• PubChem CID: 58318148
• Molecular Formula: C30H30ClN3O3
• Molecular Weight: 516.04 g/mol
• Exact Mass: 515.20
• IUPAC Name: 1-[5-[[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one
• SMILES: CC(CO)(CO)C(=O)N1CCc2c(Cc3ccc(Cl)c(-c4ncc(-c5ccccc5)[nH]4)c3)cccc2C1
• InChI: InChI=1S/C30H30ClN3O3/c1-30(18-35,19-36)29(37)34-13-12-24-22(8-5-9-23(24)17-34)14-20-10-11-26(31)25(15-20)28-32-16-27(33-28)21-6-3-2-4-7-21/h2-11,15-16,35-36H,12-14,17-19H2,1H3,(H,32,33)
• InChIKey: VWSWRPZNOIHYSR-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 89.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.04
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one?

The IUPAC name of 1-[5-[[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one (CID 58318148) is 1-[5-[[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one.

What is the SMILES notation for 1-[5-[[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one?

The canonical SMILES for 1-[5-[[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one is CC(CO)(CO)C(=O)N1CCc2c(Cc3ccc(Cl)c(-c4ncc(-c5ccccc5)[nH]4)c3)cccc2C1.

What is the InChIKey of 1-[5-[[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one?

The InChIKey is VWSWRPZNOIHYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN3O3/c1-30(18-35,19-36)29(37)34-13-12-24-22(8-5-9-23(24)17-34)14-20-10-11-26(31)25(15-20)28-32-16-27(33-28)21-6-3-2-4-7-21/h2-11,15-16,35-36H,12-14,17-19H2,1H3,(H,32,33).

What are the key properties of 1-[5-[[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one?

1-[5-[[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one has a molecular weight of 516.04 g/mol, XLogP of 4.86, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one is sourced from PubChem (CID 58318148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).