(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-propan-2-yl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C39H52FN3O3 — CID 126582162

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-propan-2-yl-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-propan-2-yl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 126582162) has the molecular formula C39H52FN3O3 and a molecular weight of 629.86 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-propan-2-yl-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-propan-2-yl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 126582162
• Molecular Formula: C39H52FN3O3
• Molecular Weight: 629.86 g/mol
• Exact Mass: 629.40
• 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-propan-2-yl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1cc(F)ccc1CN1CCc2cc(-c3c(C(C)C)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c3N3CCC(C)(C)CC3)ccc2C1
• InChI: InChI=1S/C39H52FN3O3/c1-24(2)34-33(28-10-11-30-23-42(17-14-27(30)21-28)22-29-12-13-31(40)20-25(29)3)35(43-18-15-39(8,9)16-19-43)32(26(4)41-34)36(37(44)45)46-38(5,6)7/h10-13,20-21,24,36H,14-19,22-23H2,1-9H3,(H,44,45)/t36-/m0/s1
• InChIKey: UOSBFTBFWGSOAV-BHVANESWSA-N
• XLogP: 8.75
• TPSA: 65.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.86
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-propan-2-yl-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-propan-2-yl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 126582162) 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-propan-2-yl-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-propan-2-yl-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-propan-2-yl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc(F)ccc1CN1CCc2cc(-c3c(C(C)C)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c3N3CCC(C)(C)CC3)ccc2C1.

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-propan-2-yl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is UOSBFTBFWGSOAV-BHVANESWSA-N. The full InChI is InChI=1S/C39H52FN3O3/c1-24(2)34-33(28-10-11-30-23-42(17-14-27(30)21-28)22-29-12-13-31(40)20-25(29)3)35(43-18-15-39(8,9)16-19-43)32(26(4)41-34)36(37(44)45)46-38(5,6)7/h10-13,20-21,24,36H,14-19,22-23H2,1-9H3,(H,44,45)/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-propan-2-yl-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-propan-2-yl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 629.86 g/mol, XLogP of 8.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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-propan-2-yl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 126582162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).