3-[(2R)-2-amino-3-phenylpropoxy]isoquinoline-4-carboxylic acid

C19H18N2O3 — CID 174173041

IUPAC3-[(2R)-2-amino-3-phenylpropoxy]isoquinoline-4-carboxylic acid
SMILESN[C@@H](COc1ncc2ccccc2c1C(=O)O)Cc1ccccc1
InChIInChI=1S/C19H18N2O3/c20-15(10-13-6-2-1-3-7-13)12-24-18-17(19(22)23)16-9-5-4-8-14(16)11-21-18/h1-9,11,15H,10,12,20H2,(H,22,23)/t15-/m1/s1
InChIKeyFPEMSWHWWKWWDU-OAHLLOKOSA-N
MW322.36 g/mol
LogP2.88
Rot. Bonds6

About 3-[(2R)-2-amino-3-phenylpropoxy]isoquinoline-4-carboxylic acid

3-[(2R)-2-amino-3-phenylpropoxy]isoquinoline-4-carboxylic acid (PubChem CID 174173041) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 3-[(2R)-2-amino-3-phenylpropoxy]isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-[(2R)-2-amino-3-phenylpropoxy]isoquinoline-4-carboxylic acid
PubChem CID174173041
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name3-[(2R)-2-amino-3-phenylpropoxy]isoquinoline-4-carboxylic acid
SMILESN[C@@H](COc1ncc2ccccc2c1C(=O)O)Cc1ccccc1
InChIInChI=1S/C19H18N2O3/c20-15(10-13-6-2-1-3-7-13)12-24-18-17(19(22)23)16-9-5-4-8-14(16)11-21-18/h1-9,11,15H,10,12,20H2,(H,22,23)/t15-/m1/s1
InChIKeyFPEMSWHWWKWWDU-OAHLLOKOSA-N
XLogP2.88
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(2R)-2-amino-3-phenylpropoxy]isoquinoline-4-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

methyl 3-(2-amino-3-phenylpropoxy)isoquinoline-4-carboxylate
CID 175481650
methyl 3-(2-amino-3-phenylpropoxy)isoquinoline-4-carboxylate;dihydrochloride
CID 175481649
7-(2-amino-3-phenylpropoxy)quinoline-8-carboxylic acid
CID 174205346
5-[(2S)-2-amino-3-phenylpropoxy]-2-methyl-1,3-benzoxazole-4-carboxylic acid
CID 175774251
6-[(2S)-2-amino-3-phenylpropoxy]-3-fluoroquinoline-5-carboxylic acid;dihydrochloride
CID 174173111
(2S)-2-[[2-[(2R)-2-amino-3-phenylpropoxy]naphthalene-1-carbonyl]amino]butanedioic acid;hydrochloride
CID 174173069
(2-amino-3-phenylpropoxy)carbonylazanium
CID 152772339
3-fluoroisoquinoline-4-carboxylic acid
CID 178201715
6-(2-amino-3-phenylpropoxy)-2-methyl-1-benzofuran-7-carboxylic acid
CID 174203993
[(2S)-2-amino-3-phenylpropyl] 2-methylpropanoate;hydrochloride
CID 68669537
acetic acid;[(2R)-2-amino-3-phenylpropyl] carbamate
CID 172866706
(2S)-1-(2,6-dimethylphenoxy)-3-phenylpropan-2-amine
CID 14796882

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-amino-3-phenylpropoxy]isoquinoline-4-carboxylic acid?
The IUPAC name of 3-[(2R)-2-amino-3-phenylpropoxy]isoquinoline-4-carboxylic acid (CID 174173041) is 3-[(2R)-2-amino-3-phenylpropoxy]isoquinoline-4-carboxylic acid.
What is the SMILES notation for 3-[(2R)-2-amino-3-phenylpropoxy]isoquinoline-4-carboxylic acid?
The canonical SMILES for 3-[(2R)-2-amino-3-phenylpropoxy]isoquinoline-4-carboxylic acid is N[C@@H](COc1ncc2ccccc2c1C(=O)O)Cc1ccccc1.
What is the InChIKey of 3-[(2R)-2-amino-3-phenylpropoxy]isoquinoline-4-carboxylic acid?
The InChIKey is FPEMSWHWWKWWDU-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H18N2O3/c20-15(10-13-6-2-1-3-7-13)12-24-18-17(19(22)23)16-9-5-4-8-14(16)11-21-18/h1-9,11,15H,10,12,20H2,(H,22,23)/t15-/m1/s1.
What are the key properties of 3-[(2R)-2-amino-3-phenylpropoxy]isoquinoline-4-carboxylic acid?
3-[(2R)-2-amino-3-phenylpropoxy]isoquinoline-4-carboxylic acid has a molecular weight of 322.36 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-amino-3-phenylpropoxy]isoquinoline-4-carboxylic acid is sourced from PubChem (CID 174173041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).