(3,5-dimethyl-1,2-oxazol-4-yl)methyl 1-oxo-2H-isoquinoline-3-carboxylate

C16H14N2O4 — CID 31880676

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)methyl 1-oxo-2H-isoquinoline-3-carboxylate
SMILESCc1noc(C)c1COC(=O)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C16H14N2O4/c1-9-13(10(2)22-18-9)8-21-16(20)14-7-11-5-3-4-6-12(11)15(19)17-14/h3-7H,8H2,1-2H3,(H,17,19)
InChIKeyLUSOFWOXFWXEKC-UHFFFAOYSA-N
MW298.30 g/mol
LogP2.49
Rot. Bonds3

About (3,5-dimethyl-1,2-oxazol-4-yl)methyl 1-oxo-2H-isoquinoline-3-carboxylate

(3,5-dimethyl-1,2-oxazol-4-yl)methyl 1-oxo-2H-isoquinoline-3-carboxylate (PubChem CID 31880676) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)methyl 1-oxo-2H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl 1-oxo-2H-isoquinoline-3-carboxylate
PubChem CID31880676
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl 1-oxo-2H-isoquinoline-3-carboxylate
SMILESCc1noc(C)c1COC(=O)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C16H14N2O4/c1-9-13(10(2)22-18-9)8-21-16(20)14-7-11-5-3-4-6-12(11)15(19)17-14/h3-7H,8H2,1-2H3,(H,17,19)
InChIKeyLUSOFWOXFWXEKC-UHFFFAOYSA-N
XLogP2.49
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-hydroxynaphthalene-2-carboxylate
CID 2098412
hydroxymethyl 1-oxo-2H-isoquinoline-3-carboxylate
CID 140510528
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-methyl-2-phenylquinoline-4-carboxylate
CID 4533117
[2-(tert-butylamino)-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate
CID 91647362
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-benzo[e][1]benzofuran-1-ylacetate
CID 7901659
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2,6-dimethoxybenzoate
CID 18074027
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 1-oxo-2H-isoquinoline-3-carboxylate
CID 71902407
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2,3-dimethylbenzoate
CID 2364748
[2-(3,4-dimethylanilino)-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate
CID 4828784
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2124287
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 1-oxo-2H-isoquinoline-3-carboxylate
CID 34774957
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
CID 4781705

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 1-oxo-2H-isoquinoline-3-carboxylate?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 1-oxo-2H-isoquinoline-3-carboxylate (CID 31880676) is (3,5-dimethyl-1,2-oxazol-4-yl)methyl 1-oxo-2H-isoquinoline-3-carboxylate.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 1-oxo-2H-isoquinoline-3-carboxylate?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 1-oxo-2H-isoquinoline-3-carboxylate is Cc1noc(C)c1COC(=O)c1cc2ccccc2c(=O)[nH]1.
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 1-oxo-2H-isoquinoline-3-carboxylate?
The InChIKey is LUSOFWOXFWXEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4/c1-9-13(10(2)22-18-9)8-21-16(20)14-7-11-5-3-4-6-12(11)15(19)17-14/h3-7H,8H2,1-2H3,(H,17,19).
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 1-oxo-2H-isoquinoline-3-carboxylate?
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 1-oxo-2H-isoquinoline-3-carboxylate has a molecular weight of 298.30 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 1-oxo-2H-isoquinoline-3-carboxylate is sourced from PubChem (CID 31880676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).