5-[3-[2-[(2S)-2-amino-3-hydroxybutanoyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile;hydrochloride

C25H29ClN6O4 — CID 67284170

IUPAC5-[3-[2-[(2S)-2-amino-3-hydroxybutanoyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile;hydrochloride
SMILESCc1c(-c2noc(-c3cnc(OC(C)C)c(C#N)c3)n2)ccc2c1CCN(C(=O)[C@@H](N)C(C)O)C2.Cl
InChIInChI=1S/C25H28N6O4.ClH/c1-13(2)34-23-17(10-26)9-18(11-28-23)24-29-22(30-35-24)20-6-5-16-12-31(8-7-19(16)14(20)3)25(33)21(27)15(4)32;/h5-6,9,11,13,15,21,32H,7-8,12,27H2,1-4H3;1H/t15?,21-;/m0./s1
InChIKeyBGPQZNOBLCNWFY-OPHSLRPESA-N
MW513.00 g/mol
LogP2.78
Rot. Bonds6

About 5-[3-[2-[(2S)-2-amino-3-hydroxybutanoyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile;hydrochloride

5-[3-[2-[(2S)-2-amino-3-hydroxybutanoyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile;hydrochloride (PubChem CID 67284170) has the molecular formula C25H29ClN6O4 and a molecular weight of 513.00 g/mol. Its IUPAC name is 5-[3-[2-[(2S)-2-amino-3-hydroxybutanoyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile;hydrochloride.

Molecular Properties

Compound Name5-[3-[2-[(2S)-2-amino-3-hydroxybutanoyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile;hydrochloride
PubChem CID67284170
Molecular FormulaC25H29ClN6O4
Molecular Weight513.00 g/mol
Exact Mass512.19
IUPAC Name5-[3-[2-[(2S)-2-amino-3-hydroxybutanoyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile;hydrochloride
SMILESCc1c(-c2noc(-c3cnc(OC(C)C)c(C#N)c3)n2)ccc2c1CCN(C(=O)[C@@H](N)C(C)O)C2.Cl
InChIInChI=1S/C25H28N6O4.ClH/c1-13(2)34-23-17(10-26)9-18(11-28-23)24-29-22(30-35-24)20-6-5-16-12-31(8-7-19(16)14(20)3)25(33)21(27)15(4)32;/h5-6,9,11,13,15,21,32H,7-8,12,27H2,1-4H3;1H/t15?,21-;/m0./s1
InChIKeyBGPQZNOBLCNWFY-OPHSLRPESA-N
XLogP2.78
TPSA151.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.00
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-[(2S)-2-amino-3-hydroxybutanoyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile;hydrochloride?
The IUPAC name of 5-[3-[2-[(2S)-2-amino-3-hydroxybutanoyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile;hydrochloride (CID 67284170) is 5-[3-[2-[(2S)-2-amino-3-hydroxybutanoyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile;hydrochloride.
What is the SMILES notation for 5-[3-[2-[(2S)-2-amino-3-hydroxybutanoyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile;hydrochloride?
The canonical SMILES for 5-[3-[2-[(2S)-2-amino-3-hydroxybutanoyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile;hydrochloride is Cc1c(-c2noc(-c3cnc(OC(C)C)c(C#N)c3)n2)ccc2c1CCN(C(=O)[C@@H](N)C(C)O)C2.Cl.
What is the InChIKey of 5-[3-[2-[(2S)-2-amino-3-hydroxybutanoyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile;hydrochloride?
The InChIKey is BGPQZNOBLCNWFY-OPHSLRPESA-N. The full InChI is InChI=1S/C25H28N6O4.ClH/c1-13(2)34-23-17(10-26)9-18(11-28-23)24-29-22(30-35-24)20-6-5-16-12-31(8-7-19(16)14(20)3)25(33)21(27)15(4)32;/h5-6,9,11,13,15,21,32H,7-8,12,27H2,1-4H3;1H/t15?,21-;/m0./s1.
What are the key properties of 5-[3-[2-[(2S)-2-amino-3-hydroxybutanoyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile;hydrochloride?
5-[3-[2-[(2S)-2-amino-3-hydroxybutanoyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile;hydrochloride has a molecular weight of 513.00 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-[(2S)-2-amino-3-hydroxybutanoyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile;hydrochloride is sourced from PubChem (CID 67284170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).