2-[3-[5-fluoro-2-[3-(6-methyl-2-pyridinyl)propanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid

C27H27FN2O4 — CID 71610996

IUPAC2-[3-[5-fluoro-2-[3-(6-methyl-2-pyridinyl)propanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)CCc1cccc(C)n1)CC2
InChIInChI=1S/C27H27FN2O4/c1-17-4-3-5-19(29-17)7-11-26(31)30-13-12-21-23(16-30)20(8-9-24(21)28)22-14-18(15-27(32)33)6-10-25(22)34-2/h3-6,8-10,14H,7,11-13,15-16H2,1-2H3,(H,32,33)
InChIKeyPAFHAOSUMLJLLD-UHFFFAOYSA-N
MW462.52 g/mol
LogP4.35
Rot. Bonds7

About 2-[3-[5-fluoro-2-[3-(6-methyl-2-pyridinyl)propanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid

2-[3-[5-fluoro-2-[3-(6-methyl-2-pyridinyl)propanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid (PubChem CID 71610996) has the molecular formula C27H27FN2O4 and a molecular weight of 462.52 g/mol. Its IUPAC name is 2-[3-[5-fluoro-2-[3-(6-methyl-2-pyridinyl)propanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[5-fluoro-2-[3-(6-methyl-2-pyridinyl)propanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
PubChem CID71610996
Molecular FormulaC27H27FN2O4
Molecular Weight462.52 g/mol
Exact Mass462.20
IUPAC Name2-[3-[5-fluoro-2-[3-(6-methyl-2-pyridinyl)propanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)CCc1cccc(C)n1)CC2
InChIInChI=1S/C27H27FN2O4/c1-17-4-3-5-19(29-17)7-11-26(31)30-13-12-21-23(16-30)20(8-9-24(21)28)22-14-18(15-27(32)33)6-10-25(22)34-2/h3-6,8-10,14H,7,11-13,15-16H2,1-2H3,(H,32,33)
InChIKeyPAFHAOSUMLJLLD-UHFFFAOYSA-N
XLogP4.35
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-fluoro-2-[3-(6-methyl-2-pyridinyl)propanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[5-fluoro-2-[3-(6-methyl-2-pyridinyl)propanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid (CID 71610996) is 2-[3-[5-fluoro-2-[3-(6-methyl-2-pyridinyl)propanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[5-fluoro-2-[3-(6-methyl-2-pyridinyl)propanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[5-fluoro-2-[3-(6-methyl-2-pyridinyl)propanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)CCc1cccc(C)n1)CC2.
What is the InChIKey of 2-[3-[5-fluoro-2-[3-(6-methyl-2-pyridinyl)propanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
The InChIKey is PAFHAOSUMLJLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O4/c1-17-4-3-5-19(29-17)7-11-26(31)30-13-12-21-23(16-30)20(8-9-24(21)28)22-14-18(15-27(32)33)6-10-25(22)34-2/h3-6,8-10,14H,7,11-13,15-16H2,1-2H3,(H,32,33).
What are the key properties of 2-[3-[5-fluoro-2-[3-(6-methyl-2-pyridinyl)propanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
2-[3-[5-fluoro-2-[3-(6-methyl-2-pyridinyl)propanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid has a molecular weight of 462.52 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-fluoro-2-[3-(6-methyl-2-pyridinyl)propanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 71610996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).