methyl 3-(2-amino-3-phenylpropoxy)isoquinoline-4-carboxylate;dihydrochloride

C20H22Cl2N2O3 — CID 175481649

IUPACmethyl 3-(2-amino-3-phenylpropoxy)isoquinoline-4-carboxylate;dihydrochloride
SMILESCOC(=O)c1c(OCC(N)Cc2ccccc2)ncc2ccccc12.Cl.Cl
InChIInChI=1S/C20H20N2O3.2ClH/c1-24-20(23)18-17-10-6-5-9-15(17)12-22-19(18)25-13-16(21)11-14-7-3-2-4-8-14;;/h2-10,12,16H,11,13,21H2,1H3;2*1H
InChIKeyGQTGOFOTKNKAGV-UHFFFAOYSA-N
MW409.31 g/mol
LogP3.81
Rot. Bonds6

About methyl 3-(2-amino-3-phenylpropoxy)isoquinoline-4-carboxylate;dihydrochloride

methyl 3-(2-amino-3-phenylpropoxy)isoquinoline-4-carboxylate;dihydrochloride (PubChem CID 175481649) has the molecular formula C20H22Cl2N2O3 and a molecular weight of 409.31 g/mol. Its IUPAC name is methyl 3-(2-amino-3-phenylpropoxy)isoquinoline-4-carboxylate;dihydrochloride.

Molecular Properties

Compound Namemethyl 3-(2-amino-3-phenylpropoxy)isoquinoline-4-carboxylate;dihydrochloride
PubChem CID175481649
Molecular FormulaC20H22Cl2N2O3
Molecular Weight409.31 g/mol
Exact Mass408.10
IUPAC Namemethyl 3-(2-amino-3-phenylpropoxy)isoquinoline-4-carboxylate;dihydrochloride
SMILESCOC(=O)c1c(OCC(N)Cc2ccccc2)ncc2ccccc12.Cl.Cl
InChIInChI=1S/C20H20N2O3.2ClH/c1-24-20(23)18-17-10-6-5-9-15(17)12-22-19(18)25-13-16(21)11-14-7-3-2-4-8-14;;/h2-10,12,16H,11,13,21H2,1H3;2*1H
InChIKeyGQTGOFOTKNKAGV-UHFFFAOYSA-N
XLogP3.81
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.31
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(2-amino-3-phenylpropoxy)isoquinoline-4-carboxylate
CID 175481650
3-[(2R)-2-amino-3-phenylpropoxy]isoquinoline-4-carboxylic acid
CID 174173041
methyl 5-(2-amino-3-phenylpropoxy)-2-methyl-1,3-benzoxazole-4-carboxylate
CID 175481355
methyl 3-chloroisoquinoline-4-carboxylate
CID 71748466
(2S)-2-[[2-[(2R)-2-amino-3-phenylpropoxy]naphthalene-1-carbonyl]amino]butanedioic acid;hydrochloride
CID 174173069
methyl 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoate;hydrochloride
CID 86698259
[(2S)-2-amino-3-phenylpropyl] 2-methylpropanoate;hydrochloride
CID 68669537
methyl 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoate
CID 66837240
methyl 4-[[(2R)-2-amino-3-phenylpropyl]carbamoyl]benzoate
CID 141178537
methyl 2-[(2-amino-3-phenylpropoxy)methyl]benzoate
CID 138110870
2-methylpropyl N-(2-amino-3-phenylpropyl)carbamate
CID 90766727
5-[(2S)-2-amino-3-phenylpropoxy]-2-methyl-1,3-benzoxazole-4-carboxylic acid
CID 175774251

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-amino-3-phenylpropoxy)isoquinoline-4-carboxylate;dihydrochloride?
The IUPAC name of methyl 3-(2-amino-3-phenylpropoxy)isoquinoline-4-carboxylate;dihydrochloride (CID 175481649) is methyl 3-(2-amino-3-phenylpropoxy)isoquinoline-4-carboxylate;dihydrochloride.
What is the SMILES notation for methyl 3-(2-amino-3-phenylpropoxy)isoquinoline-4-carboxylate;dihydrochloride?
The canonical SMILES for methyl 3-(2-amino-3-phenylpropoxy)isoquinoline-4-carboxylate;dihydrochloride is COC(=O)c1c(OCC(N)Cc2ccccc2)ncc2ccccc12.Cl.Cl.
What is the InChIKey of methyl 3-(2-amino-3-phenylpropoxy)isoquinoline-4-carboxylate;dihydrochloride?
The InChIKey is GQTGOFOTKNKAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3.2ClH/c1-24-20(23)18-17-10-6-5-9-15(17)12-22-19(18)25-13-16(21)11-14-7-3-2-4-8-14;;/h2-10,12,16H,11,13,21H2,1H3;2*1H.
What are the key properties of methyl 3-(2-amino-3-phenylpropoxy)isoquinoline-4-carboxylate;dihydrochloride?
methyl 3-(2-amino-3-phenylpropoxy)isoquinoline-4-carboxylate;dihydrochloride has a molecular weight of 409.31 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-amino-3-phenylpropoxy)isoquinoline-4-carboxylate;dihydrochloride is sourced from PubChem (CID 175481649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).