2-[5-[2-[(2,3-dimethylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C38H51N3O3 — CID 137432284

About 2-[5-[2-[(2,3-dimethylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[5-[2-[(2,3-dimethylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 137432284) has the molecular formula C38H51N3O3 and a molecular weight of 597.84 g/mol. Its IUPAC name is 2-[5-[2-[(2,3-dimethylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[2-[(2,3-dimethylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 137432284
• Molecular Formula: C38H51N3O3
• Molecular Weight: 597.84 g/mol
• Exact Mass: 597.39
• IUPAC Name: 2-[5-[2-[(2,3-dimethylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1cccc(CN2CCc3cc(-c4c(C)nc(C)c(C(OC(C)(C)C)C(=O)O)c4N4CCC(C)(C)CC4)ccc3C2)c1C
• InChI: InChI=1S/C38H51N3O3/c1-24-11-10-12-30(25(24)2)22-40-18-15-28-21-29(13-14-31(28)23-40)32-26(3)39-27(4)33(35(36(42)43)44-37(5,6)7)34(32)41-19-16-38(8,9)17-20-41/h10-14,21,35H,15-20,22-23H2,1-9H3,(H,42,43)
• InChIKey: DCVSDHASIOWABL-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 65.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.84
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[(2,3-dimethylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[5-[2-[(2,3-dimethylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 137432284) is 2-[5-[2-[(2,3-dimethylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[5-[2-[(2,3-dimethylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[5-[2-[(2,3-dimethylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cccc(CN2CCc3cc(-c4c(C)nc(C)c(C(OC(C)(C)C)C(=O)O)c4N4CCC(C)(C)CC4)ccc3C2)c1C.

What is the InChIKey of 2-[5-[2-[(2,3-dimethylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is DCVSDHASIOWABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51N3O3/c1-24-11-10-12-30(25(24)2)22-40-18-15-28-21-29(13-14-31(28)23-40)32-26(3)39-27(4)33(35(36(42)43)44-37(5,6)7)34(32)41-19-16-38(8,9)17-20-41/h10-14,21,35H,15-20,22-23H2,1-9H3,(H,42,43).

What are the key properties of 2-[5-[2-[(2,3-dimethylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[5-[2-[(2,3-dimethylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 597.84 g/mol, XLogP of 8.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-[(2,3-dimethylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 137432284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).