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

C16H16N2O3 — CID 66654065

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)methyl 1H-isoquinoline-2-carboxylate
SMILESCc1noc(C)c1COC(=O)N1C=Cc2ccccc2C1
InChIInChI=1S/C16H16N2O3/c1-11-15(12(2)21-17-11)10-20-16(19)18-8-7-13-5-3-4-6-14(13)9-18/h3-8H,9-10H2,1-2H3
InChIKeyRTHCVJBLTIIWIP-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.41
Rot. Bonds2

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

(3,5-dimethyl-1,2-oxazol-4-yl)methyl 1H-isoquinoline-2-carboxylate (PubChem CID 66654065) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)methyl 1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl 1H-isoquinoline-2-carboxylate
PubChem CID66654065
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl 1H-isoquinoline-2-carboxylate
SMILESCc1noc(C)c1COC(=O)N1C=Cc2ccccc2C1
InChIInChI=1S/C16H16N2O3/c1-11-15(12(2)21-17-11)10-20-16(19)18-8-7-13-5-3-4-6-14(13)9-18/h3-8H,9-10H2,1-2H3
InChIKeyRTHCVJBLTIIWIP-UHFFFAOYSA-N
XLogP3.41
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 1H-isoquinoline-2-carboxylate?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 1H-isoquinoline-2-carboxylate (CID 66654065) is (3,5-dimethyl-1,2-oxazol-4-yl)methyl 1H-isoquinoline-2-carboxylate.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 1H-isoquinoline-2-carboxylate?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 1H-isoquinoline-2-carboxylate is Cc1noc(C)c1COC(=O)N1C=Cc2ccccc2C1.
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 1H-isoquinoline-2-carboxylate?
The InChIKey is RTHCVJBLTIIWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-11-15(12(2)21-17-11)10-20-16(19)18-8-7-13-5-3-4-6-14(13)9-18/h3-8H,9-10H2,1-2H3.
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 1H-isoquinoline-2-carboxylate?
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 1H-isoquinoline-2-carboxylate has a molecular weight of 284.31 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 66654065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).