(5-amino-1,3,4-oxadiazol-2-yl)methyl 2-methyl-1-oxoisoquinoline-4-carboxylate

C14H12N4O4 — CID 166334195

IUPAC(5-amino-1,3,4-oxadiazol-2-yl)methyl 2-methyl-1-oxoisoquinoline-4-carboxylate
SMILESCn1cc(C(=O)OCc2nnc(N)o2)c2ccccc2c1=O
InChIInChI=1S/C14H12N4O4/c1-18-6-10(8-4-2-3-5-9(8)12(18)19)13(20)21-7-11-16-17-14(15)22-11/h2-6H,7H2,1H3,(H2,15,17)
InChIKeyYWUJJMJSFJDTFB-UHFFFAOYSA-N
MW300.27 g/mol
LogP0.86
Rot. Bonds3

About (5-amino-1,3,4-oxadiazol-2-yl)methyl 2-methyl-1-oxoisoquinoline-4-carboxylate

(5-amino-1,3,4-oxadiazol-2-yl)methyl 2-methyl-1-oxoisoquinoline-4-carboxylate (PubChem CID 166334195) has the molecular formula C14H12N4O4 and a molecular weight of 300.27 g/mol. Its IUPAC name is (5-amino-1,3,4-oxadiazol-2-yl)methyl 2-methyl-1-oxoisoquinoline-4-carboxylate.

Molecular Properties

Compound Name(5-amino-1,3,4-oxadiazol-2-yl)methyl 2-methyl-1-oxoisoquinoline-4-carboxylate
PubChem CID166334195
Molecular FormulaC14H12N4O4
Molecular Weight300.27 g/mol
Exact Mass300.09
IUPAC Name(5-amino-1,3,4-oxadiazol-2-yl)methyl 2-methyl-1-oxoisoquinoline-4-carboxylate
SMILESCn1cc(C(=O)OCc2nnc(N)o2)c2ccccc2c1=O
InChIInChI=1S/C14H12N4O4/c1-18-6-10(8-4-2-3-5-9(8)12(18)19)13(20)21-7-11-16-17-14(15)22-11/h2-6H,7H2,1H3,(H2,15,17)
InChIKeyYWUJJMJSFJDTFB-UHFFFAOYSA-N
XLogP0.86
TPSA113.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

furan-2-ylmethyl 2-methyl-1-oxoisoquinoline-4-carboxylate
CID 53092802
[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl 1-methylindole-3-carboxylate
CID 8817550
(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 18130355
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 1-benzylindole-3-carboxylate
CID 56810356
(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 4-methoxynaphthalene-1-carboxylate
CID 18139489
(4-ethoxycarbonylphenyl) 2-methyl-1-oxoisoquinoline-4-carboxylate
CID 53092804
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-propan-2-ylquinoline-4-carboxylate
CID 18199717
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-oxo-3-propylphthalazine-1-carboxylate
CID 41075754
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 8820337
(3-methylquinoxalin-2-yl)methyl 1-methylindole-3-carboxylate
CID 39965742
methyl 3-methyl-2-[(2-methyl-1-oxoisoquinoline-4-carbonyl)amino]butanoate
CID 162966643
methyl 4-[(2-methyl-1-oxoisoquinoline-4-carbonyl)amino]benzoate
CID 52905404

Frequently Asked Questions

What is the IUPAC name of (5-amino-1,3,4-oxadiazol-2-yl)methyl 2-methyl-1-oxoisoquinoline-4-carboxylate?
The IUPAC name of (5-amino-1,3,4-oxadiazol-2-yl)methyl 2-methyl-1-oxoisoquinoline-4-carboxylate (CID 166334195) is (5-amino-1,3,4-oxadiazol-2-yl)methyl 2-methyl-1-oxoisoquinoline-4-carboxylate.
What is the SMILES notation for (5-amino-1,3,4-oxadiazol-2-yl)methyl 2-methyl-1-oxoisoquinoline-4-carboxylate?
The canonical SMILES for (5-amino-1,3,4-oxadiazol-2-yl)methyl 2-methyl-1-oxoisoquinoline-4-carboxylate is Cn1cc(C(=O)OCc2nnc(N)o2)c2ccccc2c1=O.
What is the InChIKey of (5-amino-1,3,4-oxadiazol-2-yl)methyl 2-methyl-1-oxoisoquinoline-4-carboxylate?
The InChIKey is YWUJJMJSFJDTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O4/c1-18-6-10(8-4-2-3-5-9(8)12(18)19)13(20)21-7-11-16-17-14(15)22-11/h2-6H,7H2,1H3,(H2,15,17).
What are the key properties of (5-amino-1,3,4-oxadiazol-2-yl)methyl 2-methyl-1-oxoisoquinoline-4-carboxylate?
(5-amino-1,3,4-oxadiazol-2-yl)methyl 2-methyl-1-oxoisoquinoline-4-carboxylate has a molecular weight of 300.27 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-1,3,4-oxadiazol-2-yl)methyl 2-methyl-1-oxoisoquinoline-4-carboxylate is sourced from PubChem (CID 166334195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).