2-[5-[2-[(2-fluoro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-4-(4-methylphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C37H41FN2O3 — CID 135285863

IUPAC2-[5-[2-[(2-fluoro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-4-(4-methylphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(-c3ccc4c(c3)CCN(Cc3c(C)cccc3F)C4)c(C)nc(C)c2C(OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C37H41FN2O3/c1-22-11-13-26(14-12-22)34-32(24(3)39-25(4)33(34)35(36(41)42)43-37(5,6)7)28-15-16-29-20-40(18-17-27(29)19-28)21-30-23(2)9-8-10-31(30)38/h8-16,19,35H,17-18,20-21H2,1-7H3,(H,41,42)
InChIKeyLUTZYLHZBIURKZ-UHFFFAOYSA-N
MW580.74 g/mol
LogP8.29
Rot. Bonds7

About 2-[5-[2-[(2-fluoro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-4-(4-methylphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[5-[2-[(2-fluoro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-4-(4-methylphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 135285863) has the molecular formula C37H41FN2O3 and a molecular weight of 580.74 g/mol. Its IUPAC name is 2-[5-[2-[(2-fluoro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-4-(4-methylphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[5-[2-[(2-fluoro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-4-(4-methylphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID135285863
Molecular FormulaC37H41FN2O3
Molecular Weight580.74 g/mol
Exact Mass580.31
IUPAC Name2-[5-[2-[(2-fluoro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-4-(4-methylphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(-c3ccc4c(c3)CCN(Cc3c(C)cccc3F)C4)c(C)nc(C)c2C(OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C37H41FN2O3/c1-22-11-13-26(14-12-22)34-32(24(3)39-25(4)33(34)35(36(41)42)43-37(5,6)7)28-15-16-29-20-40(18-17-27(29)19-28)21-30-23(2)9-8-10-31(30)38/h8-16,19,35H,17-18,20-21H2,1-7H3,(H,41,42)
InChIKeyLUTZYLHZBIURKZ-UHFFFAOYSA-N
XLogP8.29
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.74
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[5-[2-[(2-fluoro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-4-(4-methylphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[(2-fluoro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-4-(4-methylphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[5-[2-[(2-fluoro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-4-(4-methylphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 135285863) is 2-[5-[2-[(2-fluoro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-4-(4-methylphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[5-[2-[(2-fluoro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-4-(4-methylphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[5-[2-[(2-fluoro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-4-(4-methylphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c(-c3ccc4c(c3)CCN(Cc3c(C)cccc3F)C4)c(C)nc(C)c2C(OC(C)(C)C)C(=O)O)cc1.
What is the InChIKey of 2-[5-[2-[(2-fluoro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-4-(4-methylphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is LUTZYLHZBIURKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41FN2O3/c1-22-11-13-26(14-12-22)34-32(24(3)39-25(4)33(34)35(36(41)42)43-37(5,6)7)28-15-16-29-20-40(18-17-27(29)19-28)21-30-23(2)9-8-10-31(30)38/h8-16,19,35H,17-18,20-21H2,1-7H3,(H,41,42).
What are the key properties of 2-[5-[2-[(2-fluoro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-4-(4-methylphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[5-[2-[(2-fluoro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-4-(4-methylphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 580.74 g/mol, XLogP of 8.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[(2-fluoro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-4-(4-methylphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 135285863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).