1-tert-butyl-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C26H28N4O4 — CID 67285647

IUPAC1-tert-butyl-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CCN(C(=O)O)C4C(C)(C)C)no2)cc1C#N
InChIInChI=1S/C26H28N4O4/c1-15(2)33-21-10-9-16(13-17(21)14-27)24-28-23(29-34-24)20-8-6-7-19-18(20)11-12-30(25(31)32)22(19)26(3,4)5/h6-10,13,15,22H,11-12H2,1-5H3,(H,31,32)
InChIKeyIUSGYAKLPIHCQC-UHFFFAOYSA-N
MW460.53 g/mol
LogP5.69
Rot. Bonds4

About 1-tert-butyl-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

1-tert-butyl-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 67285647) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is 1-tert-butyl-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID67285647
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Name1-tert-butyl-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CCN(C(=O)O)C4C(C)(C)C)no2)cc1C#N
InChIInChI=1S/C26H28N4O4/c1-15(2)33-21-10-9-16(13-17(21)14-27)24-28-23(29-34-24)20-8-6-7-19-18(20)11-12-30(25(31)32)22(19)26(3,4)5/h6-10,13,15,22H,11-12H2,1-5H3,(H,31,32)
InChIKeyIUSGYAKLPIHCQC-UHFFFAOYSA-N
XLogP5.69
TPSA112.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-tert-butyl-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid with MolForge

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Related Compounds

5-[3-[(1R)-1-tert-butyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 172770735
5-[3-[(1S)-1-tert-butyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 159699341
[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl] 2,2-dimethylpropanoate
CID 52938801
2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]methylamino]propanoic acid
CID 123657072
5-[3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 58344610
(3S)-N-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-methylpyrrolidine-1-carboxamide
CID 58344651
(3R)-N-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypyrrolidine-1-carboxamide
CID 58344892
5-[3-(1-methoxy-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 123835627
tert-butyl N-[(1R)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 140565325
5-[3-[(1R)-1-[[(2R)-3-oxobutan-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 58344779
2-[[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]acetic acid
CID 67198246
5-[3-[(1R)-1-[[2-(azetidin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 52938927

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 1-tert-butyl-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 67285647) is 1-tert-butyl-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 1-tert-butyl-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCN(C(=O)O)C4C(C)(C)C)no2)cc1C#N.
What is the InChIKey of 1-tert-butyl-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is IUSGYAKLPIHCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-15(2)33-21-10-9-16(13-17(21)14-27)24-28-23(29-34-24)20-8-6-7-19-18(20)11-12-30(25(31)32)22(19)26(3,4)5/h6-10,13,15,22H,11-12H2,1-5H3,(H,31,32).
What are the key properties of 1-tert-butyl-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
1-tert-butyl-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 460.53 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 67285647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).