3-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)oxetane-3-carboxylic acid

C14H17NO3 — CID 116995626

IUPAC3-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)oxetane-3-carboxylic acid
SMILESCN1CCc2ccccc2C1C1(C(=O)O)COC1
InChIInChI=1S/C14H17NO3/c1-15-7-6-10-4-2-3-5-11(10)12(15)14(13(16)17)8-18-9-14/h2-5,12H,6-9H2,1H3,(H,16,17)
InChIKeyDMNUDMHDPZFTNH-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.32
Rot. Bonds2

About 3-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)oxetane-3-carboxylic acid

3-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)oxetane-3-carboxylic acid (PubChem CID 116995626) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 3-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)oxetane-3-carboxylic acid.

Molecular Properties

Compound Name3-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)oxetane-3-carboxylic acid
PubChem CID116995626
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name3-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)oxetane-3-carboxylic acid
SMILESCN1CCc2ccccc2C1C1(C(=O)O)COC1
InChIInChI=1S/C14H17NO3/c1-15-7-6-10-4-2-3-5-11(10)12(15)14(13(16)17)8-18-9-14/h2-5,12H,6-9H2,1H3,(H,16,17)
InChIKeyDMNUDMHDPZFTNH-UHFFFAOYSA-N
XLogP1.32
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)oxetane-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

3-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)oxetane-3-carbonitrile
CID 116995625
1-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)cyclopentan-1-ol
CID 11172302
2-methyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 116995645
2-methyl-3,4-dihydro-1H-isoquinoline-1-thiol
CID 116995589
3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylic acid
CID 83882436
N-[(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]acetamide
CID 21030190
[4-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)piperidin-1-yl]-phenylmethanone
CID 21240902
methyl 2-methyl-2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)propanoate
CID 116995594
N-(2-bromophenyl)-2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)acetamide
CID 4732430
N-(5-chloro-2-pyridinyl)-2-[(1S)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 943818
methyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67079072
(5S)-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-amine
CID 141299186

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)oxetane-3-carboxylic acid?
The IUPAC name of 3-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)oxetane-3-carboxylic acid (CID 116995626) is 3-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)oxetane-3-carboxylic acid.
What is the SMILES notation for 3-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)oxetane-3-carboxylic acid?
The canonical SMILES for 3-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)oxetane-3-carboxylic acid is CN1CCc2ccccc2C1C1(C(=O)O)COC1.
What is the InChIKey of 3-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)oxetane-3-carboxylic acid?
The InChIKey is DMNUDMHDPZFTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-15-7-6-10-4-2-3-5-11(10)12(15)14(13(16)17)8-18-9-14/h2-5,12H,6-9H2,1H3,(H,16,17).
What are the key properties of 3-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)oxetane-3-carboxylic acid?
3-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)oxetane-3-carboxylic acid has a molecular weight of 247.29 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)oxetane-3-carboxylic acid is sourced from PubChem (CID 116995626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).