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

C15H14N2O3 — CID 66654715

IUPAC(4-methyl-1,2-oxazol-3-yl)methyl 1H-isoquinoline-2-carboxylate
SMILESCc1conc1COC(=O)N1C=Cc2ccccc2C1
InChIInChI=1S/C15H14N2O3/c1-11-9-20-16-14(11)10-19-15(18)17-7-6-12-4-2-3-5-13(12)8-17/h2-7,9H,8,10H2,1H3
InChIKeyAOJROUHNXNXJKD-UHFFFAOYSA-N
MW270.29 g/mol
LogP3.11
Rot. Bonds2

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

(4-methyl-1,2-oxazol-3-yl)methyl 1H-isoquinoline-2-carboxylate (PubChem CID 66654715) has the molecular formula C15H14N2O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is (4-methyl-1,2-oxazol-3-yl)methyl 1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name(4-methyl-1,2-oxazol-3-yl)methyl 1H-isoquinoline-2-carboxylate
PubChem CID66654715
Molecular FormulaC15H14N2O3
Molecular Weight270.29 g/mol
Exact Mass270.10
IUPAC Name(4-methyl-1,2-oxazol-3-yl)methyl 1H-isoquinoline-2-carboxylate
SMILESCc1conc1COC(=O)N1C=Cc2ccccc2C1
InChIInChI=1S/C15H14N2O3/c1-11-9-20-16-14(11)10-19-15(18)17-7-6-12-4-2-3-5-13(12)8-17/h2-7,9H,8,10H2,1H3
InChIKeyAOJROUHNXNXJKD-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 (4-methyl-1,2-oxazol-3-yl)methyl 1H-isoquinoline-2-carboxylate?
The IUPAC name of (4-methyl-1,2-oxazol-3-yl)methyl 1H-isoquinoline-2-carboxylate (CID 66654715) is (4-methyl-1,2-oxazol-3-yl)methyl 1H-isoquinoline-2-carboxylate.
What is the SMILES notation for (4-methyl-1,2-oxazol-3-yl)methyl 1H-isoquinoline-2-carboxylate?
The canonical SMILES for (4-methyl-1,2-oxazol-3-yl)methyl 1H-isoquinoline-2-carboxylate is Cc1conc1COC(=O)N1C=Cc2ccccc2C1.
What is the InChIKey of (4-methyl-1,2-oxazol-3-yl)methyl 1H-isoquinoline-2-carboxylate?
The InChIKey is AOJROUHNXNXJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3/c1-11-9-20-16-14(11)10-19-15(18)17-7-6-12-4-2-3-5-13(12)8-17/h2-7,9H,8,10H2,1H3.
What are the key properties of (4-methyl-1,2-oxazol-3-yl)methyl 1H-isoquinoline-2-carboxylate?
(4-methyl-1,2-oxazol-3-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 (4-methyl-1,2-oxazol-3-yl)methyl 1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 66654715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).