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

C23H23ClN4O4 — CID 68500104

IUPAC2-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;hydrochloride
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CCN(CC(=O)O)C4)no2)cc1C#N.Cl
InChIInChI=1S/C23H22N4O4.ClH/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);1H
InChIKeyYRMMZOZWFQTYOZ-UHFFFAOYSA-N
MW454.91 g/mol
LogP3.93
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;hydrochloride

2-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;hydrochloride (PubChem CID 68500104) has the molecular formula C23H23ClN4O4 and a molecular weight of 454.91 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;hydrochloride.

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;hydrochloride
PubChem CID68500104
Molecular FormulaC23H23ClN4O4
Molecular Weight454.91 g/mol
Exact Mass454.14
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;hydrochloride
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CCN(CC(=O)O)C4)no2)cc1C#N.Cl
InChIInChI=1S/C23H22N4O4.ClH/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);1H
InChIKeyYRMMZOZWFQTYOZ-UHFFFAOYSA-N
XLogP3.93
TPSA112.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 53.93
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;hydrochloride 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;hydrochloride?
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;hydrochloride (CID 68500104) 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;hydrochloride.
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;hydrochloride?
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;hydrochloride is CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCN(CC(=O)O)C4)no2)cc1C#N.Cl.
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;hydrochloride?
The InChIKey is YRMMZOZWFQTYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4.ClH/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);1H.
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;hydrochloride?
2-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;hydrochloride has a molecular weight of 454.91 g/mol, XLogP of 3.93, 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;hydrochloride is sourced from PubChem (CID 68500104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).