(2R)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-(1-methylpiperidin-4-yl)-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C33H43FN2O5 — CID 129187752

About (2R)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-(1-methylpiperidin-4-yl)-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2R)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-(1-methylpiperidin-4-yl)-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 129187752) has the molecular formula C33H43FN2O5 and a molecular weight of 566.71 g/mol. Its IUPAC name is (2R)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-(1-methylpiperidin-4-yl)-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2R)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-(1-methylpiperidin-4-yl)-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 129187752
• Molecular Formula: C33H43FN2O5
• Molecular Weight: 566.71 g/mol
• Exact Mass: 566.32
• IUPAC Name: (2R)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-(1-methylpiperidin-4-yl)-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1c(-c2c(C)c3c(c(C)c2[C@@H](OC(C)(C)C)C(=O)O)CC(=O)N(C2CCN(C)CC2)C3)cc(F)c2c1CCCO2
• InChI: InChI=1S/C33H43FN2O5/c1-18-22-9-8-14-40-30(22)26(34)15-24(18)28-20(3)25-17-36(21-10-12-35(7)13-11-21)27(37)16-23(25)19(2)29(28)31(32(38)39)41-33(4,5)6/h15,21,31H,8-14,16-17H2,1-7H3,(H,38,39)/t31-/m1/s1
• InChIKey: KALIVCSZVIDIDF-WJOKGBTCSA-N
• XLogP: 5.66
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.71
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-(1-methylpiperidin-4-yl)-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2R)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-(1-methylpiperidin-4-yl)-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 129187752) is (2R)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-(1-methylpiperidin-4-yl)-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2R)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-(1-methylpiperidin-4-yl)-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2R)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-(1-methylpiperidin-4-yl)-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1c(-c2c(C)c3c(c(C)c2[C@@H](OC(C)(C)C)C(=O)O)CC(=O)N(C2CCN(C)CC2)C3)cc(F)c2c1CCCO2.

What is the InChIKey of (2R)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-(1-methylpiperidin-4-yl)-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is KALIVCSZVIDIDF-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H43FN2O5/c1-18-22-9-8-14-40-30(22)26(34)15-24(18)28-20(3)25-17-36(21-10-12-35(7)13-11-21)27(37)16-23(25)19(2)29(28)31(32(38)39)41-33(4,5)6/h15,21,31H,8-14,16-17H2,1-7H3,(H,38,39)/t31-/m1/s1.

What are the key properties of (2R)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-(1-methylpiperidin-4-yl)-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2R)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-(1-methylpiperidin-4-yl)-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 566.71 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-(1-methylpiperidin-4-yl)-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 129187752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).