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

C41H51FN6O5 — CID 126572189

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

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-6-[[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]methyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 126572189) has the molecular formula C41H51FN6O5 and a molecular weight of 726.89 g/mol. Its IUPAC name is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-6-[[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]methyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-6-[[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]methyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 126572189
• Molecular Formula: C41H51FN6O5
• Molecular Weight: 726.89 g/mol
• Exact Mass: 726.39
• IUPAC Name: (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-6-[[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]methyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nnc(C(=O)NCc2nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N3CCC(C)(C)CC3)c2-c2ccc3c(c2)CCN(Cc2ccc(F)cc2C)C3)o1
• InChI: InChI=1S/C41H51FN6O5/c1-24-19-31(42)12-11-29(24)22-47-16-13-27-20-28(9-10-30(27)23-47)34-32(21-43-37(49)38-46-45-26(3)52-38)44-25(2)33(36(39(50)51)53-40(4,5)6)35(34)48-17-14-41(7,8)15-18-48/h9-12,19-20,36H,13-18,21-23H2,1-8H3,(H,43,49)(H,50,51)/t36-/m0/s1
• InChIKey: TUSRDVAHYRZEQQ-BHVANESWSA-N
• XLogP: 7.25
• TPSA: 133.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.89
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-6-[[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]methyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 126572189) is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-6-[[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]methyl]-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-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-6-[[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]methyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-6-[[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]methyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nnc(C(=O)NCc2nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N3CCC(C)(C)CC3)c2-c2ccc3c(c2)CCN(Cc2ccc(F)cc2C)C3)o1.

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

The InChIKey is TUSRDVAHYRZEQQ-BHVANESWSA-N. The full InChI is InChI=1S/C41H51FN6O5/c1-24-19-31(42)12-11-29(24)22-47-16-13-27-20-28(9-10-30(27)23-47)34-32(21-43-37(49)38-46-45-26(3)52-38)44-25(2)33(36(39(50)51)53-40(4,5)6)35(34)48-17-14-41(7,8)15-18-48/h9-12,19-20,36H,13-18,21-23H2,1-8H3,(H,43,49)(H,50,51)/t36-/m0/s1.

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

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-6-[[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]methyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 726.89 g/mol, XLogP of 7.25, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-6-[[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]methyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 126572189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).