2-[[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethylamino]methyl]-6,8-dimethyl-1H-quinolin-4-one

C18H22N4O3 — CID 72931273

IUPAC2-[[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethylamino]methyl]-6,8-dimethyl-1H-quinolin-4-one
SMILESCOCc1noc(CCNCc2cc(=O)c3cc(C)cc(C)c3[nH]2)n1
InChIInChI=1S/C18H22N4O3/c1-11-6-12(2)18-14(7-11)15(23)8-13(20-18)9-19-5-4-17-21-16(10-24-3)22-25-17/h6-8,19H,4-5,9-10H2,1-3H3,(H,20,23)
InChIKeyYOSBSMFJGUMMHC-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.01
Rot. Bonds7

About 2-[[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethylamino]methyl]-6,8-dimethyl-1H-quinolin-4-one

2-[[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethylamino]methyl]-6,8-dimethyl-1H-quinolin-4-one (PubChem CID 72931273) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-[[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethylamino]methyl]-6,8-dimethyl-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethylamino]methyl]-6,8-dimethyl-1H-quinolin-4-one
PubChem CID72931273
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name2-[[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethylamino]methyl]-6,8-dimethyl-1H-quinolin-4-one
SMILESCOCc1noc(CCNCc2cc(=O)c3cc(C)cc(C)c3[nH]2)n1
InChIInChI=1S/C18H22N4O3/c1-11-6-12(2)18-14(7-11)15(23)8-13(20-18)9-19-5-4-17-21-16(10-24-3)22-25-17/h6-8,19H,4-5,9-10H2,1-3H3,(H,20,23)
InChIKeyYOSBSMFJGUMMHC-UHFFFAOYSA-N
XLogP2.01
TPSA93.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethylamino]methyl]-6,8-dimethyl-1H-quinolin-4-one?
The IUPAC name of 2-[[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethylamino]methyl]-6,8-dimethyl-1H-quinolin-4-one (CID 72931273) is 2-[[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethylamino]methyl]-6,8-dimethyl-1H-quinolin-4-one.
What is the SMILES notation for 2-[[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethylamino]methyl]-6,8-dimethyl-1H-quinolin-4-one?
The canonical SMILES for 2-[[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethylamino]methyl]-6,8-dimethyl-1H-quinolin-4-one is COCc1noc(CCNCc2cc(=O)c3cc(C)cc(C)c3[nH]2)n1.
What is the InChIKey of 2-[[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethylamino]methyl]-6,8-dimethyl-1H-quinolin-4-one?
The InChIKey is YOSBSMFJGUMMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-11-6-12(2)18-14(7-11)15(23)8-13(20-18)9-19-5-4-17-21-16(10-24-3)22-25-17/h6-8,19H,4-5,9-10H2,1-3H3,(H,20,23).
What are the key properties of 2-[[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethylamino]methyl]-6,8-dimethyl-1H-quinolin-4-one?
2-[[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethylamino]methyl]-6,8-dimethyl-1H-quinolin-4-one has a molecular weight of 342.40 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethylamino]methyl]-6,8-dimethyl-1H-quinolin-4-one is sourced from PubChem (CID 72931273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).