(3S)-2-(5-ethyl-1,3-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C16H16N2O4 — CID 97324092

IUPAC(3S)-2-(5-ethyl-1,3-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCc1ocnc1C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C16H16N2O4/c1-2-13-14(17-9-22-13)15(19)18-8-11-6-4-3-5-10(11)7-12(18)16(20)21/h3-6,9,12H,2,7-8H2,1H3,(H,20,21)/t12-/m0/s1
InChIKeyNSNCSWCZHHYVGY-LBPRGKRZSA-N
MW300.31 g/mol
LogP1.89
Rot. Bonds3

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

(3S)-2-(5-ethyl-1,3-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 97324092) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is (3S)-2-(5-ethyl-1,3-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-(5-ethyl-1,3-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID97324092
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name(3S)-2-(5-ethyl-1,3-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCc1ocnc1C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C16H16N2O4/c1-2-13-14(17-9-22-13)15(19)18-8-11-6-4-3-5-10(11)7-12(18)16(20)21/h3-6,9,12H,2,7-8H2,1H3,(H,20,21)/t12-/m0/s1
InChIKeyNSNCSWCZHHYVGY-LBPRGKRZSA-N
XLogP1.89
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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

Launch Full Analysis

Related Compounds

(3R)-2-(4-ethylthiadiazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125131468
2-(5-methylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 43209932
(3R)-2-(2-pentan-3-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 97337251
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
(3S)-2-(3-methylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 30057606
2-(6-ethoxypyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196194
2-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196076
(3S)-2-(5-methyl-1,2-oxazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 28779024
(3R)-2-(5-bromofuran-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125149781
(3R)-2-(ethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61188864
2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 120976569
2-(3-ethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196122

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(5-ethyl-1,3-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-(5-ethyl-1,3-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 97324092) is (3S)-2-(5-ethyl-1,3-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-(5-ethyl-1,3-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-(5-ethyl-1,3-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CCc1ocnc1C(=O)N1Cc2ccccc2C[C@H]1C(=O)O.
What is the InChIKey of (3S)-2-(5-ethyl-1,3-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is NSNCSWCZHHYVGY-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-2-13-14(17-9-22-13)15(19)18-8-11-6-4-3-5-10(11)7-12(18)16(20)21/h3-6,9,12H,2,7-8H2,1H3,(H,20,21)/t12-/m0/s1.
What are the key properties of (3S)-2-(5-ethyl-1,3-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-(5-ethyl-1,3-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 300.31 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(5-ethyl-1,3-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 97324092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).