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

C16H18N6O — CID 138054072

IUPAC5-methyl-3-[[5-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)tetrazol-1-yl]methyl]-1,2-oxazole
SMILESCc1cc(Cn2nnnc2N2CCc3ccccc3C2C)no1
InChIInChI=1S/C16H18N6O/c1-11-9-14(18-23-11)10-22-16(17-19-20-22)21-8-7-13-5-3-4-6-15(13)12(21)2/h3-6,9,12H,7-8,10H2,1-2H3
InChIKeyWPDDVYRHVYATTB-UHFFFAOYSA-N
MW310.36 g/mol
LogP2.14
Rot. Bonds3

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

5-methyl-3-[[5-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)tetrazol-1-yl]methyl]-1,2-oxazole (PubChem CID 138054072) has the molecular formula C16H18N6O and a molecular weight of 310.36 g/mol. Its IUPAC name is 5-methyl-3-[[5-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)tetrazol-1-yl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name5-methyl-3-[[5-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)tetrazol-1-yl]methyl]-1,2-oxazole
PubChem CID138054072
Molecular FormulaC16H18N6O
Molecular Weight310.36 g/mol
Exact Mass310.15
IUPAC Name5-methyl-3-[[5-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)tetrazol-1-yl]methyl]-1,2-oxazole
SMILESCc1cc(Cn2nnnc2N2CCc3ccccc3C2C)no1
InChIInChI=1S/C16H18N6O/c1-11-9-14(18-23-11)10-22-16(17-19-20-22)21-8-7-13-5-3-4-6-15(13)12(21)2/h3-6,9,12H,7-8,10H2,1-2H3
InChIKeyWPDDVYRHVYATTB-UHFFFAOYSA-N
XLogP2.14
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[[5-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)tetrazol-1-yl]methyl]-1,2-oxazole?
The IUPAC name of 5-methyl-3-[[5-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)tetrazol-1-yl]methyl]-1,2-oxazole (CID 138054072) is 5-methyl-3-[[5-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)tetrazol-1-yl]methyl]-1,2-oxazole.
What is the SMILES notation for 5-methyl-3-[[5-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)tetrazol-1-yl]methyl]-1,2-oxazole?
The canonical SMILES for 5-methyl-3-[[5-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)tetrazol-1-yl]methyl]-1,2-oxazole is Cc1cc(Cn2nnnc2N2CCc3ccccc3C2C)no1.
What is the InChIKey of 5-methyl-3-[[5-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)tetrazol-1-yl]methyl]-1,2-oxazole?
The InChIKey is WPDDVYRHVYATTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O/c1-11-9-14(18-23-11)10-22-16(17-19-20-22)21-8-7-13-5-3-4-6-15(13)12(21)2/h3-6,9,12H,7-8,10H2,1-2H3.
What are the key properties of 5-methyl-3-[[5-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)tetrazol-1-yl]methyl]-1,2-oxazole?
5-methyl-3-[[5-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)tetrazol-1-yl]methyl]-1,2-oxazole has a molecular weight of 310.36 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[[5-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)tetrazol-1-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 138054072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).