3-methoxy-1-[(4-propan-2-yl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2,1,3-benzoxadiazole

C20H25N3O2 — CID 142307152

IUPAC3-methoxy-1-[(4-propan-2-yl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2,1,3-benzoxadiazole
SMILESCON1ON(Cc2ccc3c(c2)C(C(C)C)CCN3)c2ccccc21
InChIInChI=1S/C20H25N3O2/c1-14(2)16-10-11-21-18-9-8-15(12-17(16)18)13-22-19-6-4-5-7-20(19)23(24-3)25-22/h4-9,12,14,16,21H,10-11,13H2,1-3H3
InChIKeyNIDUHRDLJIDYDJ-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.48
Rot. Bonds4

About 3-methoxy-1-[(4-propan-2-yl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2,1,3-benzoxadiazole

3-methoxy-1-[(4-propan-2-yl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2,1,3-benzoxadiazole (PubChem CID 142307152) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 3-methoxy-1-[(4-propan-2-yl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name3-methoxy-1-[(4-propan-2-yl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2,1,3-benzoxadiazole
PubChem CID142307152
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name3-methoxy-1-[(4-propan-2-yl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2,1,3-benzoxadiazole
SMILESCON1ON(Cc2ccc3c(c2)C(C(C)C)CCN3)c2ccccc21
InChIInChI=1S/C20H25N3O2/c1-14(2)16-10-11-21-18-9-8-15(12-17(16)18)13-22-19-6-4-5-7-20(19)23(24-3)25-22/h4-9,12,14,16,21H,10-11,13H2,1-3H3
InChIKeyNIDUHRDLJIDYDJ-UHFFFAOYSA-N
XLogP4.48
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-[(4-propan-2-yl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2,1,3-benzoxadiazole?
The IUPAC name of 3-methoxy-1-[(4-propan-2-yl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2,1,3-benzoxadiazole (CID 142307152) is 3-methoxy-1-[(4-propan-2-yl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2,1,3-benzoxadiazole.
What is the SMILES notation for 3-methoxy-1-[(4-propan-2-yl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2,1,3-benzoxadiazole?
The canonical SMILES for 3-methoxy-1-[(4-propan-2-yl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2,1,3-benzoxadiazole is CON1ON(Cc2ccc3c(c2)C(C(C)C)CCN3)c2ccccc21.
What is the InChIKey of 3-methoxy-1-[(4-propan-2-yl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2,1,3-benzoxadiazole?
The InChIKey is NIDUHRDLJIDYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-14(2)16-10-11-21-18-9-8-15(12-17(16)18)13-22-19-6-4-5-7-20(19)23(24-3)25-22/h4-9,12,14,16,21H,10-11,13H2,1-3H3.
What are the key properties of 3-methoxy-1-[(4-propan-2-yl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2,1,3-benzoxadiazole?
3-methoxy-1-[(4-propan-2-yl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2,1,3-benzoxadiazole has a molecular weight of 339.44 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-[(4-propan-2-yl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2,1,3-benzoxadiazole is sourced from PubChem (CID 142307152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).