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

C36H43FN4O3S — CID 126574439

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

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 126574439) has the molecular formula C36H43FN4O3S and a molecular weight of 630.83 g/mol. Its IUPAC name is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 126574439
• Molecular Formula: C36H43FN4O3S
• Molecular Weight: 630.83 g/mol
• Exact Mass: 630.30
• IUPAC Name: (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc2c(c1)CCN(c1nc3ccc(F)cc3s1)C2
• InChI: InChI=1S/C36H43FN4O3S/c1-21-29(24-8-9-25-20-41(15-12-23(25)18-24)34-39-27-11-10-26(37)19-28(27)45-34)31(40-16-13-36(6,7)14-17-40)30(22(2)38-21)32(33(42)43)44-35(3,4)5/h8-11,18-19,32H,12-17,20H2,1-7H3,(H,42,43)/t32-/m0/s1
• InChIKey: PLCMMQFBBNDKPI-YTTGMZPUSA-N
• XLogP: 8.24
• TPSA: 78.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.83
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 126574439) is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc2c(c1)CCN(c1nc3ccc(F)cc3s1)C2.

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

The InChIKey is PLCMMQFBBNDKPI-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H43FN4O3S/c1-21-29(24-8-9-25-20-41(15-12-23(25)18-24)34-39-27-11-10-26(37)19-28(27)45-34)31(40-16-13-36(6,7)14-17-40)30(22(2)38-21)32(33(42)43)44-35(3,4)5/h8-11,18-19,32H,12-17,20H2,1-7H3,(H,42,43)/t32-/m0/s1.

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

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 630.83 g/mol, XLogP of 8.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 126574439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).