2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid

C16H18N2O3 — CID 146144628

IUPAC2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
SMILESCCc1cc(CN2CCc3cccc(C(=O)O)c3C2)on1
InChIInChI=1S/C16H18N2O3/c1-2-12-8-13(21-17-12)9-18-7-6-11-4-3-5-14(16(19)20)15(11)10-18/h3-5,8H,2,6-7,9-10H2,1H3,(H,19,20)
InChIKeyMMHIMTKJDMLEQQ-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.49
Rot. Bonds4

About 2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid

2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid (PubChem CID 146144628) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid.

Molecular Properties

Compound Name2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
PubChem CID146144628
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
SMILESCCc1cc(CN2CCc3cccc(C(=O)O)c3C2)on1
InChIInChI=1S/C16H18N2O3/c1-2-12-8-13(21-17-12)9-18-7-6-11-4-3-5-14(16(19)20)15(11)10-18/h3-5,8H,2,6-7,9-10H2,1H3,(H,19,20)
InChIKeyMMHIMTKJDMLEQQ-UHFFFAOYSA-N
XLogP2.49
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-8-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

5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2-oxazole-3-carboxylic acid
CID 61397824
2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559501
2-[(5,6-dimethoxy-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
CID 166295131
2-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559311
[(3S)-3-(diethylamino)pyrrolidin-1-yl]-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2-oxazol-3-yl]methanone
CID 95202918
2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559625
5-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 114524115
2-butyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559327
methyl 2-[(2-amino-4-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate
CID 155952186
2-(5-ethylfuran-2-yl)sulfonyl-1,3-dihydroisoindole-4-carboxylic acid
CID 166289318
2-heptyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559333
5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,2-oxazole-3-carboxamide
CID 31017135

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
The IUPAC name of 2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid (CID 146144628) is 2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid.
What is the SMILES notation for 2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
The canonical SMILES for 2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid is CCc1cc(CN2CCc3cccc(C(=O)O)c3C2)on1.
What is the InChIKey of 2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
The InChIKey is MMHIMTKJDMLEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-2-12-8-13(21-17-12)9-18-7-6-11-4-3-5-14(16(19)20)15(11)10-18/h3-5,8H,2,6-7,9-10H2,1H3,(H,19,20).
What are the key properties of 2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid is sourced from PubChem (CID 146144628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).