methyl 2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-oxoisoquinoline-7-carboxylate

C16H15N3O5 — CID 72841117

IUPACmethyl 2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-oxoisoquinoline-7-carboxylate
SMILESCOCc1noc(Cn2ccc3ccc(C(=O)OC)cc3c2=O)n1
InChIInChI=1S/C16H15N3O5/c1-22-9-13-17-14(24-18-13)8-19-6-5-10-3-4-11(16(21)23-2)7-12(10)15(19)20/h3-7H,8-9H2,1-2H3
InChIKeySGTWIMTXYPVOCI-UHFFFAOYSA-N
MW329.31 g/mol
LogP1.37
Rot. Bonds5

About methyl 2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-oxoisoquinoline-7-carboxylate

methyl 2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-oxoisoquinoline-7-carboxylate (PubChem CID 72841117) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is methyl 2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-oxoisoquinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-oxoisoquinoline-7-carboxylate
PubChem CID72841117
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Namemethyl 2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-oxoisoquinoline-7-carboxylate
SMILESCOCc1noc(Cn2ccc3ccc(C(=O)OC)cc3c2=O)n1
InChIInChI=1S/C16H15N3O5/c1-22-9-13-17-14(24-18-13)8-19-6-5-10-3-4-11(16(21)23-2)7-12(10)15(19)20/h3-7H,8-9H2,1-2H3
InChIKeySGTWIMTXYPVOCI-UHFFFAOYSA-N
XLogP1.37
TPSA96.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-oxoisoquinoline-7-carboxylate with MolForge

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Related Compounds

methyl 1-oxo-2-[[5-[(2R)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]methyl]isoquinoline-7-carboxylate
CID 97195665
6-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,6-naphthyridin-5-one
CID 72941227
methyl 1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-6-oxopyridine-3-carboxylate
CID 170422246
methyl 2-(2-anilinoethyl)-1-oxoisoquinoline-7-carboxylate
CID 123998669
methyl 3-hydroxy-5-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]benzoate
CID 122572331
methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-oxoisoquinoline-7-carboxylate
CID 67282042
N-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-oxoquinolin-1-yl)acetamide
CID 91770853
ethyl 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpyrrole-2-carboxylate
CID 105421775
1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]indole-5-carboxylic acid
CID 63749652
methyl 2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474749
1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]indole-5-carboxylic acid
CID 63750375
2-[(3,5-dimethoxyphenyl)methyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide
CID 87337589

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-oxoisoquinoline-7-carboxylate?
The IUPAC name of methyl 2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-oxoisoquinoline-7-carboxylate (CID 72841117) is methyl 2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-oxoisoquinoline-7-carboxylate.
What is the SMILES notation for methyl 2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-oxoisoquinoline-7-carboxylate?
The canonical SMILES for methyl 2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-oxoisoquinoline-7-carboxylate is COCc1noc(Cn2ccc3ccc(C(=O)OC)cc3c2=O)n1.
What is the InChIKey of methyl 2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-oxoisoquinoline-7-carboxylate?
The InChIKey is SGTWIMTXYPVOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5/c1-22-9-13-17-14(24-18-13)8-19-6-5-10-3-4-11(16(21)23-2)7-12(10)15(19)20/h3-7H,8-9H2,1-2H3.
What are the key properties of methyl 2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-oxoisoquinoline-7-carboxylate?
methyl 2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-oxoisoquinoline-7-carboxylate has a molecular weight of 329.31 g/mol, XLogP of 1.37, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-oxoisoquinoline-7-carboxylate is sourced from PubChem (CID 72841117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).