3-[7-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid

C29H29N3O4 — CID 46829720

About 3-[7-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid

3-[7-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid (PubChem CID 46829720) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is 3-[7-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[7-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
• PubChem CID: 46829720
• Molecular Formula: C29H29N3O4
• Molecular Weight: 483.57 g/mol
• Exact Mass: 483.22
• IUPAC Name: 3-[7-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
• SMILES: COCc1cc(-c2nc(-c3ccc4c(c3)CN(CCC(=O)O)CC4)no2)ccc1-c1ccccc1C
• InChI: InChI=1S/C29H29N3O4/c1-19-5-3-4-6-25(19)26-10-9-22(16-24(26)18-35-2)29-30-28(31-36-29)21-8-7-20-11-13-32(14-12-27(33)34)17-23(20)15-21/h3-10,15-16H,11-14,17-18H2,1-2H3,(H,33,34)
• InChIKey: DEWYUPBJICTOGK-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 88.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.57
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[7-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid?

The IUPAC name of 3-[7-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid (CID 46829720) is 3-[7-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid.

What is the SMILES notation for 3-[7-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid?

The canonical SMILES for 3-[7-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid is COCc1cc(-c2nc(-c3ccc4c(c3)CN(CCC(=O)O)CC4)no2)ccc1-c1ccccc1C.

What is the InChIKey of 3-[7-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid?

The InChIKey is DEWYUPBJICTOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4/c1-19-5-3-4-6-25(19)26-10-9-22(16-24(26)18-35-2)29-30-28(31-36-29)21-8-7-20-11-13-32(14-12-27(33)34)17-23(20)15-21/h3-10,15-16H,11-14,17-18H2,1-2H3,(H,33,34).

What are the key properties of 3-[7-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid?

3-[7-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid has a molecular weight of 483.57 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid is sourced from PubChem (CID 46829720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).