2-methyl-5-[2-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-1,3,4-oxadiazole

C17H18N4O2 — CID 51085957

IUPAC2-methyl-5-[2-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-1,3,4-oxadiazole
SMILESCc1cc(CN2Cc3ccccc3CC2c2nnc(C)o2)on1
InChIInChI=1S/C17H18N4O2/c1-11-7-15(23-20-11)10-21-9-14-6-4-3-5-13(14)8-16(21)17-19-18-12(2)22-17/h3-7,16H,8-10H2,1-2H3
InChIKeyPHKLUOKFMWUTEP-UHFFFAOYSA-N
MW310.36 g/mol
LogP2.97
Rot. Bonds3

About 2-methyl-5-[2-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-1,3,4-oxadiazole

2-methyl-5-[2-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-1,3,4-oxadiazole (PubChem CID 51085957) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 2-methyl-5-[2-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-methyl-5-[2-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-1,3,4-oxadiazole
PubChem CID51085957
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name2-methyl-5-[2-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-1,3,4-oxadiazole
SMILESCc1cc(CN2Cc3ccccc3CC2c2nnc(C)o2)on1
InChIInChI=1S/C17H18N4O2/c1-11-7-15(23-20-11)10-21-9-14-6-4-3-5-13(14)8-16(21)17-19-18-12(2)22-17/h3-7,16H,8-10H2,1-2H3
InChIKeyPHKLUOKFMWUTEP-UHFFFAOYSA-N
XLogP2.97
TPSA68.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[2-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-methyl-5-[2-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-1,3,4-oxadiazole (CID 51085957) is 2-methyl-5-[2-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-methyl-5-[2-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-methyl-5-[2-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-1,3,4-oxadiazole is Cc1cc(CN2Cc3ccccc3CC2c2nnc(C)o2)on1.
What is the InChIKey of 2-methyl-5-[2-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-1,3,4-oxadiazole?
The InChIKey is PHKLUOKFMWUTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-11-7-15(23-20-11)10-21-9-14-6-4-3-5-13(14)8-16(21)17-19-18-12(2)22-17/h3-7,16H,8-10H2,1-2H3.
What are the key properties of 2-methyl-5-[2-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-1,3,4-oxadiazole?
2-methyl-5-[2-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-1,3,4-oxadiazole has a molecular weight of 310.36 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[2-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 51085957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).