1-[6-acetyl-1-(2,4-dimethylphenyl)-7-(2-pyridin-3-ylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one

C32H33N3O4 — CID 159088899

About 1-[6-acetyl-1-(2,4-dimethylphenyl)-7-(2-pyridin-3-ylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one

1-[6-acetyl-1-(2,4-dimethylphenyl)-7-(2-pyridin-3-ylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one (PubChem CID 159088899) has the molecular formula C32H33N3O4 and a molecular weight of 523.63 g/mol. Its IUPAC name is 1-[6-acetyl-1-(2,4-dimethylphenyl)-7-(2-pyridin-3-ylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[6-acetyl-1-(2,4-dimethylphenyl)-7-(2-pyridin-3-ylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one
• PubChem CID: 159088899
• Molecular Formula: C32H33N3O4
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.25
• IUPAC Name: 1-[6-acetyl-1-(2,4-dimethylphenyl)-7-(2-pyridin-3-ylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one
• SMILES: CC(=O)c1cc2c(cc1OCCc1cccnc1)C(c1ccc(C)cc1C)N(C(=O)CCc1cocn1)CC2
• InChI: InChI=1S/C32H33N3O4/c1-21-6-8-27(22(2)15-21)32-29-17-30(39-14-11-24-5-4-12-33-18-24)28(23(3)36)16-25(29)10-13-35(32)31(37)9-7-26-19-38-20-34-26/h4-6,8,12,15-20,32H,7,9-11,13-14H2,1-3H3
• InChIKey: UBLHRFSDRMBSBX-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 85.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[6-acetyl-1-(2,4-dimethylphenyl)-7-(2-pyridin-3-ylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one?

The IUPAC name of 1-[6-acetyl-1-(2,4-dimethylphenyl)-7-(2-pyridin-3-ylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one (CID 159088899) is 1-[6-acetyl-1-(2,4-dimethylphenyl)-7-(2-pyridin-3-ylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one.

What is the SMILES notation for 1-[6-acetyl-1-(2,4-dimethylphenyl)-7-(2-pyridin-3-ylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one?

The canonical SMILES for 1-[6-acetyl-1-(2,4-dimethylphenyl)-7-(2-pyridin-3-ylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one is CC(=O)c1cc2c(cc1OCCc1cccnc1)C(c1ccc(C)cc1C)N(C(=O)CCc1cocn1)CC2.

What is the InChIKey of 1-[6-acetyl-1-(2,4-dimethylphenyl)-7-(2-pyridin-3-ylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one?

The InChIKey is UBLHRFSDRMBSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O4/c1-21-6-8-27(22(2)15-21)32-29-17-30(39-14-11-24-5-4-12-33-18-24)28(23(3)36)16-25(29)10-13-35(32)31(37)9-7-26-19-38-20-34-26/h4-6,8,12,15-20,32H,7,9-11,13-14H2,1-3H3.

What are the key properties of 1-[6-acetyl-1-(2,4-dimethylphenyl)-7-(2-pyridin-3-ylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one?

1-[6-acetyl-1-(2,4-dimethylphenyl)-7-(2-pyridin-3-ylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one has a molecular weight of 523.63 g/mol, XLogP of 5.62, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-acetyl-1-(2,4-dimethylphenyl)-7-(2-pyridin-3-ylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one is sourced from PubChem (CID 159088899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).