(2S)-2-[5-[2-[(2,4-difluoro-6-hydroxyphenyl)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

C36H45F2N3O4 — CID 126573149

About (2S)-2-[5-[2-[(2,4-difluoro-6-hydroxyphenyl)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

(2S)-2-[5-[2-[(2,4-difluoro-6-hydroxyphenyl)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 126573149) has the molecular formula C36H45F2N3O4 and a molecular weight of 621.77 g/mol. Its IUPAC name is (2S)-2-[5-[2-[(2,4-difluoro-6-hydroxyphenyl)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: (2S)-2-[5-[2-[(2,4-difluoro-6-hydroxyphenyl)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: 126573149
• Molecular Formula: C36H45F2N3O4
• Molecular Weight: 621.77 g/mol
• Exact Mass: 621.34
• IUPAC Name: (2S)-2-[5-[2-[(2,4-difluoro-6-hydroxyphenyl)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: Cc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc2c(c1)CCN(Cc1c(O)cc(F)cc1F)C2
• InChI: InChI=1S/C36H45F2N3O4/c1-21-30(24-8-9-25-19-40(13-10-23(25)16-24)20-27-28(38)17-26(37)18-29(27)42)32(41-14-11-36(6,7)12-15-41)31(22(2)39-21)33(34(43)44)45-35(3,4)5/h8-9,16-18,33,42H,10-15,19-20H2,1-7H3,(H,43,44)/t33-/m0/s1
• InChIKey: DPSMNYBUPDHGSN-XIFFEERXSA-N
• XLogP: 7.47
• TPSA: 86.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.77
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[2-[(2,4-difluoro-6-hydroxyphenyl)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 (2S)-2-[5-[2-[(2,4-difluoro-6-hydroxyphenyl)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 126573149) is (2S)-2-[5-[2-[(2,4-difluoro-6-hydroxyphenyl)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 (2S)-2-[5-[2-[(2,4-difluoro-6-hydroxyphenyl)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 (2S)-2-[5-[2-[(2,4-difluoro-6-hydroxyphenyl)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 Cc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc2c(c1)CCN(Cc1c(O)cc(F)cc1F)C2.

What is the InChIKey of (2S)-2-[5-[2-[(2,4-difluoro-6-hydroxyphenyl)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 DPSMNYBUPDHGSN-XIFFEERXSA-N. The full InChI is InChI=1S/C36H45F2N3O4/c1-21-30(24-8-9-25-19-40(13-10-23(25)16-24)20-27-28(38)17-26(37)18-29(27)42)32(41-14-11-36(6,7)12-15-41)31(22(2)39-21)33(34(43)44)45-35(3,4)5/h8-9,16-18,33,42H,10-15,19-20H2,1-7H3,(H,43,44)/t33-/m0/s1.

What are the key properties of (2S)-2-[5-[2-[(2,4-difluoro-6-hydroxyphenyl)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?

(2S)-2-[5-[2-[(2,4-difluoro-6-hydroxyphenyl)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 621.77 g/mol, XLogP of 7.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[5-[2-[(2,4-difluoro-6-hydroxyphenyl)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 126573149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).