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

C39H53FN4O3 — CID 138752327

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

2-[6-[(dimethylamino)methyl]-4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 138752327) has the molecular formula C39H53FN4O3 and a molecular weight of 644.88 g/mol. Its IUPAC name is 2-[6-[(dimethylamino)methyl]-4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[(dimethylamino)methyl]-4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 138752327
• Molecular Formula: C39H53FN4O3
• Molecular Weight: 644.88 g/mol
• Exact Mass: 644.41
• IUPAC Name: 2-[6-[(dimethylamino)methyl]-4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1cc(F)ccc1CN1CCc2cc(-c3c(CN(C)C)nc(C)c(C(OC(C)(C)C)C(=O)O)c3N3CCC(C)(C)CC3)ccc2C1
• InChI: InChI=1S/C39H53FN4O3/c1-25-20-31(40)13-12-29(25)22-43-17-14-27-21-28(10-11-30(27)23-43)34-32(24-42(8)9)41-26(2)33(36(37(45)46)47-38(3,4)5)35(34)44-18-15-39(6,7)16-19-44/h10-13,20-21,36H,14-19,22-24H2,1-9H3,(H,45,46)
• InChIKey: QSLHCQLDRGUYLZ-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 69.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.88
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[6-[(dimethylamino)methyl]-4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 138752327) is 2-[6-[(dimethylamino)methyl]-4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for 2-[6-[(dimethylamino)methyl]-4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc(F)ccc1CN1CCc2cc(-c3c(CN(C)C)nc(C)c(C(OC(C)(C)C)C(=O)O)c3N3CCC(C)(C)CC3)ccc2C1.

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

The InChIKey is QSLHCQLDRGUYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53FN4O3/c1-25-20-31(40)13-12-29(25)22-43-17-14-27-21-28(10-11-30(27)23-43)34-32(24-42(8)9)41-26(2)33(36(37(45)46)47-38(3,4)5)35(34)44-18-15-39(6,7)16-19-44/h10-13,20-21,36H,14-19,22-24H2,1-9H3,(H,45,46).

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

2-[6-[(dimethylamino)methyl]-4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 644.88 g/mol, XLogP of 7.69, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(dimethylamino)methyl]-4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 138752327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).