ethyl 2-(1,2-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

C16H16N2O4 — CID 70694140

IUPACethyl 2-(1,2-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCOC(=O)C1Cc2ccccc2CN1C(=O)c1ccno1
InChIInChI=1S/C16H16N2O4/c1-2-21-16(20)13-9-11-5-3-4-6-12(11)10-18(13)15(19)14-7-8-17-22-14/h3-8,13H,2,9-10H2,1H3
InChIKeyJECOXDVMSKHFGQ-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.80
Rot. Bonds3

About ethyl 2-(1,2-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

ethyl 2-(1,2-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 70694140) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is ethyl 2-(1,2-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1,2-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID70694140
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Nameethyl 2-(1,2-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCOC(=O)C1Cc2ccccc2CN1C(=O)c1ccno1
InChIInChI=1S/C16H16N2O4/c1-2-21-16(20)13-9-11-5-3-4-6-12(11)10-18(13)15(19)14-7-8-17-22-14/h3-8,13H,2,9-10H2,1H3
InChIKeyJECOXDVMSKHFGQ-UHFFFAOYSA-N
XLogP1.80
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-(1,2-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,2-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of ethyl 2-(1,2-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 70694140) is ethyl 2-(1,2-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-(1,2-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-(1,2-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is CCOC(=O)C1Cc2ccccc2CN1C(=O)c1ccno1.
What is the InChIKey of ethyl 2-(1,2-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is JECOXDVMSKHFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-2-21-16(20)13-9-11-5-3-4-6-12(11)10-18(13)15(19)14-7-8-17-22-14/h3-8,13H,2,9-10H2,1H3.
What are the key properties of ethyl 2-(1,2-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
ethyl 2-(1,2-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 300.31 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,2-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 70694140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).