2-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid

C23H22N4O4 — CID 42636618

IUPAC2-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CCN(CC(=O)O)C4)no2)cc1C#N
InChIInChI=1S/C23H22N4O4/c1-14(2)30-20-7-6-15(10-17(20)11-24)23-25-22(26-31-23)19-5-3-4-16-12-27(13-21(28)29)9-8-18(16)19/h3-7,10,14H,8-9,12-13H2,1-2H3,(H,28,29)
InChIKeyPMSAGBCEJZBAAC-UHFFFAOYSA-N
MW418.45 g/mol
LogP3.51
Rot. Bonds6

About 2-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid

2-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid (PubChem CID 42636618) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is 2-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
PubChem CID42636618
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name2-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CCN(CC(=O)O)C4)no2)cc1C#N
InChIInChI=1S/C23H22N4O4/c1-14(2)30-20-7-6-15(10-17(20)11-24)23-25-22(26-31-23)19-5-3-4-16-12-27(13-21(28)29)9-8-18(16)19/h3-7,10,14H,8-9,12-13H2,1-2H3,(H,28,29)
InChIKeyPMSAGBCEJZBAAC-UHFFFAOYSA-N
XLogP3.51
TPSA112.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid?
The IUPAC name of 2-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid (CID 42636618) is 2-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid?
The canonical SMILES for 2-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid is CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCN(CC(=O)O)C4)no2)cc1C#N.
What is the InChIKey of 2-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid?
The InChIKey is PMSAGBCEJZBAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-14(2)30-20-7-6-15(10-17(20)11-24)23-25-22(26-31-23)19-5-3-4-16-12-27(13-21(28)29)9-8-18(16)19/h3-7,10,14H,8-9,12-13H2,1-2H3,(H,28,29).
What are the key properties of 2-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid?
2-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid has a molecular weight of 418.45 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid is sourced from PubChem (CID 42636618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).