2-[7-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid

C28H27N3O4 — CID 46829766

IUPAC2-[7-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
SMILESCOCc1cc(-c2nc(-c3ccc4c(c3)CN(CC(=O)O)CC4)no2)ccc1-c1ccccc1C
InChIInChI=1S/C28H27N3O4/c1-18-5-3-4-6-24(18)25-10-9-21(14-23(25)17-34-2)28-29-27(30-35-28)20-8-7-19-11-12-31(16-26(32)33)15-22(19)13-20/h3-10,13-14H,11-12,15-17H2,1-2H3,(H,32,33)
InChIKeyCQZADBHFONEDBA-UHFFFAOYSA-N
MW469.54 g/mol
LogP4.97
Rot. Bonds7

About 2-[7-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid

2-[7-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid (PubChem CID 46829766) has the molecular formula C28H27N3O4 and a molecular weight of 469.54 g/mol. Its IUPAC name is 2-[7-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
PubChem CID46829766
Molecular FormulaC28H27N3O4
Molecular Weight469.54 g/mol
Exact Mass469.20
IUPAC Name2-[7-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
SMILESCOCc1cc(-c2nc(-c3ccc4c(c3)CN(CC(=O)O)CC4)no2)ccc1-c1ccccc1C
InChIInChI=1S/C28H27N3O4/c1-18-5-3-4-6-24(18)25-10-9-21(14-23(25)17-34-2)28-29-27(30-35-28)20-8-7-19-11-12-31(16-26(32)33)15-22(19)13-20/h3-10,13-14H,11-12,15-17H2,1-2H3,(H,32,33)
InChIKeyCQZADBHFONEDBA-UHFFFAOYSA-N
XLogP4.97
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid?
The IUPAC name of 2-[7-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid (CID 46829766) is 2-[7-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid.
What is the SMILES notation for 2-[7-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid?
The canonical SMILES for 2-[7-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid is COCc1cc(-c2nc(-c3ccc4c(c3)CN(CC(=O)O)CC4)no2)ccc1-c1ccccc1C.
What is the InChIKey of 2-[7-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid?
The InChIKey is CQZADBHFONEDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4/c1-18-5-3-4-6-24(18)25-10-9-21(14-23(25)17-34-2)28-29-27(30-35-28)20-8-7-19-11-12-31(16-26(32)33)15-22(19)13-20/h3-10,13-14H,11-12,15-17H2,1-2H3,(H,32,33).
What are the key properties of 2-[7-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid?
2-[7-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid has a molecular weight of 469.54 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid is sourced from PubChem (CID 46829766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).