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

C14H18N4O — CID 120752190

IUPAC[3-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine
SMILESCC1Cc2ccccc2CN1Cc1noc(CN)n1
InChIInChI=1S/C14H18N4O/c1-10-6-11-4-2-3-5-12(11)8-18(10)9-13-16-14(7-15)19-17-13/h2-5,10H,6-9,15H2,1H3
InChIKeyZAJYKWZTRPFWRN-UHFFFAOYSA-N
MW258.33 g/mol
LogP1.48
Rot. Bonds3

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

[3-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 120752190) has the molecular formula C14H18N4O and a molecular weight of 258.33 g/mol. Its IUPAC name is [3-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID120752190
Molecular FormulaC14H18N4O
Molecular Weight258.33 g/mol
Exact Mass258.15
IUPAC Name[3-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine
SMILESCC1Cc2ccccc2CN1Cc1noc(CN)n1
InChIInChI=1S/C14H18N4O/c1-10-6-11-4-2-3-5-12(11)8-18(10)9-13-16-14(7-15)19-17-13/h2-5,10H,6-9,15H2,1H3
InChIKeyZAJYKWZTRPFWRN-UHFFFAOYSA-N
XLogP1.48
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.33
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of [3-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine (CID 120752190) is [3-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine.
What is the SMILES notation for [3-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for [3-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine is CC1Cc2ccccc2CN1Cc1noc(CN)n1.
What is the InChIKey of [3-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is ZAJYKWZTRPFWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c1-10-6-11-4-2-3-5-12(11)8-18(10)9-13-16-14(7-15)19-17-13/h2-5,10H,6-9,15H2,1H3.
What are the key properties of [3-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine?
[3-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine has a molecular weight of 258.33 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 120752190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).