2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-6-[[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C44H60FN5O3 — CID 138752283

About 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-6-[[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-6-[[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 138752283) has the molecular formula C44H60FN5O3 and a molecular weight of 725.99 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-6-[[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-6-[[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 138752283
• Molecular Formula: C44H60FN5O3
• Molecular Weight: 725.99 g/mol
• Exact Mass: 725.47
• IUPAC Name: 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-6-[[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1cc(F)ccc1CN1CCc2cc(-c3c(CN4[C@@H]5CC[C@H]4CN(C)C5)nc(C)c(C(OC(C)(C)C)C(=O)O)c3N3CCC(C)(C)CC3)ccc2C1
• InChI: InChI=1S/C44H60FN5O3/c1-28-21-34(45)12-11-32(28)23-48-18-15-30-22-31(9-10-33(30)24-48)39-37(27-50-35-13-14-36(50)26-47(8)25-35)46-29(2)38(41(42(51)52)53-43(3,4)5)40(39)49-19-16-44(6,7)17-20-49/h9-12,21-22,35-36,41H,13-20,23-27H2,1-8H3,(H,51,52)/t35-,36+,41?
• InChIKey: AYMAVXVZAKTAAA-DJZOIZPXSA-N
• XLogP: 7.91
• TPSA: 72.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.99
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-6-[[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-6-[[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 138752283) is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-6-[[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-6-[[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-6-[[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc(F)ccc1CN1CCc2cc(-c3c(CN4[C@@H]5CC[C@H]4CN(C)C5)nc(C)c(C(OC(C)(C)C)C(=O)O)c3N3CCC(C)(C)CC3)ccc2C1.

What is the InChIKey of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-6-[[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is AYMAVXVZAKTAAA-DJZOIZPXSA-N. The full InChI is InChI=1S/C44H60FN5O3/c1-28-21-34(45)12-11-32(28)23-48-18-15-30-22-31(9-10-33(30)24-48)39-37(27-50-35-13-14-36(50)26-47(8)25-35)46-29(2)38(41(42(51)52)53-43(3,4)5)40(39)49-19-16-44(6,7)17-20-49/h9-12,21-22,35-36,41H,13-20,23-27H2,1-8H3,(H,51,52)/t35-,36+,41?.

What are the key properties of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-6-[[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-6-[[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 725.99 g/mol, XLogP of 7.91, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-6-[[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 138752283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).