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

C15H14N2O3 — CID 66654778

IUPAC(3-methyl-1,2-oxazol-5-yl)methyl 1H-isoquinoline-2-carboxylate
SMILESCc1cc(COC(=O)N2C=Cc3ccccc3C2)on1
InChIInChI=1S/C15H14N2O3/c1-11-8-14(20-16-11)10-19-15(18)17-7-6-12-4-2-3-5-13(12)9-17/h2-8H,9-10H2,1H3
InChIKeyWBZRKWBRYAULLG-UHFFFAOYSA-N
MW270.29 g/mol
LogP3.11
Rot. Bonds2

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

(3-methyl-1,2-oxazol-5-yl)methyl 1H-isoquinoline-2-carboxylate (PubChem CID 66654778) has the molecular formula C15H14N2O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is (3-methyl-1,2-oxazol-5-yl)methyl 1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name(3-methyl-1,2-oxazol-5-yl)methyl 1H-isoquinoline-2-carboxylate
PubChem CID66654778
Molecular FormulaC15H14N2O3
Molecular Weight270.29 g/mol
Exact Mass270.10
IUPAC Name(3-methyl-1,2-oxazol-5-yl)methyl 1H-isoquinoline-2-carboxylate
SMILESCc1cc(COC(=O)N2C=Cc3ccccc3C2)on1
InChIInChI=1S/C15H14N2O3/c1-11-8-14(20-16-11)10-19-15(18)17-7-6-12-4-2-3-5-13(12)9-17/h2-8H,9-10H2,1H3
InChIKeyWBZRKWBRYAULLG-UHFFFAOYSA-N
XLogP3.11
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-1,2-oxazol-5-yl)methyl 1H-isoquinoline-2-carboxylate?
The IUPAC name of (3-methyl-1,2-oxazol-5-yl)methyl 1H-isoquinoline-2-carboxylate (CID 66654778) is (3-methyl-1,2-oxazol-5-yl)methyl 1H-isoquinoline-2-carboxylate.
What is the SMILES notation for (3-methyl-1,2-oxazol-5-yl)methyl 1H-isoquinoline-2-carboxylate?
The canonical SMILES for (3-methyl-1,2-oxazol-5-yl)methyl 1H-isoquinoline-2-carboxylate is Cc1cc(COC(=O)N2C=Cc3ccccc3C2)on1.
What is the InChIKey of (3-methyl-1,2-oxazol-5-yl)methyl 1H-isoquinoline-2-carboxylate?
The InChIKey is WBZRKWBRYAULLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3/c1-11-8-14(20-16-11)10-19-15(18)17-7-6-12-4-2-3-5-13(12)9-17/h2-8H,9-10H2,1H3.
What are the key properties of (3-methyl-1,2-oxazol-5-yl)methyl 1H-isoquinoline-2-carboxylate?
(3-methyl-1,2-oxazol-5-yl)methyl 1H-isoquinoline-2-carboxylate has a molecular weight of 270.29 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1,2-oxazol-5-yl)methyl 1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 66654778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).