5-[3-[2-(2,3-dihydroxypropyl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile

C24H27N5O4 — CID 75301979

IUPAC5-[3-[2-(2,3-dihydroxypropyl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile
SMILESCc1c(-c2noc(-c3cnc(OC(C)C)c(C#N)c3)n2)ccc2c1CCN(CC(O)CO)C2
InChIInChI=1S/C24H27N5O4/c1-14(2)32-23-17(9-25)8-18(10-26-23)24-27-22(28-33-24)21-5-4-16-11-29(12-19(31)13-30)7-6-20(16)15(21)3/h4-5,8,10,14,19,30-31H,6-7,11-13H2,1-3H3
InChIKeyCNVGCVBRTOEVBC-UHFFFAOYSA-N
MW449.51 g/mol
LogP2.48
Rot. Bonds7

About 5-[3-[2-(2,3-dihydroxypropyl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile

5-[3-[2-(2,3-dihydroxypropyl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile (PubChem CID 75301979) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is 5-[3-[2-(2,3-dihydroxypropyl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[3-[2-(2,3-dihydroxypropyl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile
PubChem CID75301979
Molecular FormulaC24H27N5O4
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC Name5-[3-[2-(2,3-dihydroxypropyl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile
SMILESCc1c(-c2noc(-c3cnc(OC(C)C)c(C#N)c3)n2)ccc2c1CCN(CC(O)CO)C2
InChIInChI=1S/C24H27N5O4/c1-14(2)32-23-17(9-25)8-18(10-26-23)24-27-22(28-33-24)21-5-4-16-11-29(12-19(31)13-30)7-6-20(16)15(21)3/h4-5,8,10,14,19,30-31H,6-7,11-13H2,1-3H3
InChIKeyCNVGCVBRTOEVBC-UHFFFAOYSA-N
XLogP2.48
TPSA128.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[3-[2-(2,3-dihydroxypropyl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-(2,3-dihydroxypropyl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile?
The IUPAC name of 5-[3-[2-(2,3-dihydroxypropyl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile (CID 75301979) is 5-[3-[2-(2,3-dihydroxypropyl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile.
What is the SMILES notation for 5-[3-[2-(2,3-dihydroxypropyl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile?
The canonical SMILES for 5-[3-[2-(2,3-dihydroxypropyl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile is Cc1c(-c2noc(-c3cnc(OC(C)C)c(C#N)c3)n2)ccc2c1CCN(CC(O)CO)C2.
What is the InChIKey of 5-[3-[2-(2,3-dihydroxypropyl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile?
The InChIKey is CNVGCVBRTOEVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4/c1-14(2)32-23-17(9-25)8-18(10-26-23)24-27-22(28-33-24)21-5-4-16-11-29(12-19(31)13-30)7-6-20(16)15(21)3/h4-5,8,10,14,19,30-31H,6-7,11-13H2,1-3H3.
What are the key properties of 5-[3-[2-(2,3-dihydroxypropyl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile?
5-[3-[2-(2,3-dihydroxypropyl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile has a molecular weight of 449.51 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-(2,3-dihydroxypropyl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile is sourced from PubChem (CID 75301979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).