(6-methoxyisoquinolin-7-yl) 3,5-dimethyl-1,2-oxazole-4-carboxylate

C16H14N2O4 — CID 75498922

IUPAC(6-methoxyisoquinolin-7-yl) 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCOc1cc2ccncc2cc1OC(=O)c1c(C)noc1C
InChIInChI=1S/C16H14N2O4/c1-9-15(10(2)22-18-9)16(19)21-14-7-12-8-17-5-4-11(12)6-13(14)20-3/h4-8H,1-3H3
InChIKeyZISUJTQBALWZHY-UHFFFAOYSA-N
MW298.30 g/mol
LogP3.07
Rot. Bonds3

About (6-methoxyisoquinolin-7-yl) 3,5-dimethyl-1,2-oxazole-4-carboxylate

(6-methoxyisoquinolin-7-yl) 3,5-dimethyl-1,2-oxazole-4-carboxylate (PubChem CID 75498922) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is (6-methoxyisoquinolin-7-yl) 3,5-dimethyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name(6-methoxyisoquinolin-7-yl) 3,5-dimethyl-1,2-oxazole-4-carboxylate
PubChem CID75498922
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name(6-methoxyisoquinolin-7-yl) 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCOc1cc2ccncc2cc1OC(=O)c1c(C)noc1C
InChIInChI=1S/C16H14N2O4/c1-9-15(10(2)22-18-9)16(19)21-14-7-12-8-17-5-4-11(12)6-13(14)20-3/h4-8H,1-3H3
InChIKeyZISUJTQBALWZHY-UHFFFAOYSA-N
XLogP3.07
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6-methoxyisoquinolin-7-yl) 1-methylpyrazole-4-carboxylate
CID 75517647
N-(3,4-dimethoxyphenyl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 1245318
(4-tert-butylphenyl) 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2741528
(6-methoxy-2-oxochromen-7-yl) 5-(2-fluorophenyl)-3-methyl-1,2-oxazole-4-carboxylate
CID 134144925
isoquinolin-6-yl methyl carbonate
CID 22364569
methyl 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoyl]oxynaphthalene-2-carboxylate
CID 55337962
[4-(2-oxoazepan-3-yl)oxyphenyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 102555852
[2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7548314
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2681478
(E)-3-(6,7-dimethoxyisoquinolin-5-yl)prop-2-enoic acid
CID 82580109
[5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 4828929
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7549665

Frequently Asked Questions

What is the IUPAC name of (6-methoxyisoquinolin-7-yl) 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The IUPAC name of (6-methoxyisoquinolin-7-yl) 3,5-dimethyl-1,2-oxazole-4-carboxylate (CID 75498922) is (6-methoxyisoquinolin-7-yl) 3,5-dimethyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for (6-methoxyisoquinolin-7-yl) 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for (6-methoxyisoquinolin-7-yl) 3,5-dimethyl-1,2-oxazole-4-carboxylate is COc1cc2ccncc2cc1OC(=O)c1c(C)noc1C.
What is the InChIKey of (6-methoxyisoquinolin-7-yl) 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The InChIKey is ZISUJTQBALWZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4/c1-9-15(10(2)22-18-9)16(19)21-14-7-12-8-17-5-4-11(12)6-13(14)20-3/h4-8H,1-3H3.
What are the key properties of (6-methoxyisoquinolin-7-yl) 3,5-dimethyl-1,2-oxazole-4-carboxylate?
(6-methoxyisoquinolin-7-yl) 3,5-dimethyl-1,2-oxazole-4-carboxylate has a molecular weight of 298.30 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxyisoquinolin-7-yl) 3,5-dimethyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 75498922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).