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

C34H46FNO4 — CID 129187899

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

(2R)-2-[2-(cyclohexylmethyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 129187899) has the molecular formula C34H46FNO4 and a molecular weight of 551.74 g/mol. Its IUPAC name is (2R)-2-[2-(cyclohexylmethyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2R)-2-[2-(cyclohexylmethyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 129187899
• Molecular Formula: C34H46FNO4
• Molecular Weight: 551.74 g/mol
• Exact Mass: 551.34
• IUPAC Name: (2R)-2-[2-(cyclohexylmethyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-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)CCN(CC2CCCCC2)C3)cc(F)c2c1CCCO2
• InChI: InChI=1S/C34H46FNO4/c1-20-25-13-10-16-39-31(25)28(35)17-26(20)29-22(3)27-19-36(18-23-11-8-7-9-12-23)15-14-24(27)21(2)30(29)32(33(37)38)40-34(4,5)6/h17,23,32H,7-16,18-19H2,1-6H3,(H,37,38)/t32-/m1/s1
• InChIKey: IVRPINHMUPOBIB-JGCGQSQUSA-N
• XLogP: 7.62
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.74
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[2-(cyclohexylmethyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 129187899) is (2R)-2-[2-(cyclohexylmethyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for (2R)-2-[2-(cyclohexylmethyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-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)CCN(CC2CCCCC2)C3)cc(F)c2c1CCCO2.

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

The InChIKey is IVRPINHMUPOBIB-JGCGQSQUSA-N. The full InChI is InChI=1S/C34H46FNO4/c1-20-25-13-10-16-39-31(25)28(35)17-26(20)29-22(3)27-19-36(18-23-11-8-7-9-12-23)15-14-24(27)21(2)30(29)32(33(37)38)40-34(4,5)6/h17,23,32H,7-16,18-19H2,1-6H3,(H,37,38)/t32-/m1/s1.

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

(2R)-2-[2-(cyclohexylmethyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 551.74 g/mol, XLogP of 7.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[2-(cyclohexylmethyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 129187899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).