methyl (2R)-3-[[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-methylamino]-2-methylpropanoate

C18H26N2O3 — CID 97237363

IUPACmethyl (2R)-3-[[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-methylamino]-2-methylpropanoate
SMILESCOC(=O)[C@H](C)CN(C)[C@@H](C)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C18H26N2O3/c1-13(18(22)23-4)11-19(3)14(2)17(21)20-10-9-15-7-5-6-8-16(15)12-20/h5-8,13-14H,9-12H2,1-4H3/t13-,14+/m1/s1
InChIKeyQJUFMFFQCDOSBU-KGLIPLIRSA-N
MW318.42 g/mol
LogP1.70
Rot. Bonds5

About methyl (2R)-3-[[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-methylamino]-2-methylpropanoate

methyl (2R)-3-[[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-methylamino]-2-methylpropanoate (PubChem CID 97237363) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is methyl (2R)-3-[[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-3-[[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-methylamino]-2-methylpropanoate
PubChem CID97237363
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Namemethyl (2R)-3-[[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-methylamino]-2-methylpropanoate
SMILESCOC(=O)[C@H](C)CN(C)[C@@H](C)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C18H26N2O3/c1-13(18(22)23-4)11-19(3)14(2)17(21)20-10-9-15-7-5-6-8-16(15)12-20/h5-8,13-14H,9-12H2,1-4H3/t13-,14+/m1/s1
InChIKeyQJUFMFFQCDOSBU-KGLIPLIRSA-N
XLogP1.70
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (2R)-3-[[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-methylamino]-2-methylpropanoate with MolForge

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(4-fluorophenoxy)ethyl-methylamino]propan-1-one
CID 112798069
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-ethyl-1,3-thiazol-2-yl)methyl-methylamino]propan-1-one
CID 97059512
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methoxyphenoxy)propan-1-one
CID 40746157
methyl (2R,3R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-methylpentanoate
CID 51824958
N-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-N-phenylmethanesulfonamide
CID 1163329
methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 51886799
N-(5-methylhexan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 78833930
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,2-diphenylacetate
CID 8578775
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-2-ethylbutanamide
CID 110349007
methyl (2S)-2-amino-5-oxo-5-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pentanoate
CID 156858154
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7797918
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(dimethylamino)ethylamino]propan-1-one
CID 109016367

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-methylamino]-2-methylpropanoate?
The IUPAC name of methyl (2R)-3-[[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-methylamino]-2-methylpropanoate (CID 97237363) is methyl (2R)-3-[[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl (2R)-3-[[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-methylamino]-2-methylpropanoate?
The canonical SMILES for methyl (2R)-3-[[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-methylamino]-2-methylpropanoate is COC(=O)[C@H](C)CN(C)[C@@H](C)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of methyl (2R)-3-[[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-methylamino]-2-methylpropanoate?
The InChIKey is QJUFMFFQCDOSBU-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-13(18(22)23-4)11-19(3)14(2)17(21)20-10-9-15-7-5-6-8-16(15)12-20/h5-8,13-14H,9-12H2,1-4H3/t13-,14+/m1/s1.
What are the key properties of methyl (2R)-3-[[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-methylamino]-2-methylpropanoate?
methyl (2R)-3-[[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-methylamino]-2-methylpropanoate has a molecular weight of 318.42 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-[[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-methylamino]-2-methylpropanoate is sourced from PubChem (CID 97237363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).