[2-(cyclopropylamino)-2-oxoethyl]-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-methylazanium

C18H26N3O2+ — CID 8909380

IUPAC[2-(cyclopropylamino)-2-oxoethyl]-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-methylazanium
SMILESC[C@H](C(=O)N1CCc2ccccc2C1)[NH+](C)CC(=O)NC1CC1
InChIInChI=1S/C18H25N3O2/c1-13(20(2)12-17(22)19-16-7-8-16)18(23)21-10-9-14-5-3-4-6-15(14)11-21/h3-6,13,16H,7-12H2,1-2H3,(H,19,22)/p+1/t13-/m1/s1
InChIKeyOSCMDKGUNFRPHK-CYBMUJFWSA-O
MW316.42 g/mol
LogP-0.25
Rot. Bonds5

About [2-(cyclopropylamino)-2-oxoethyl]-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-methylazanium

[2-(cyclopropylamino)-2-oxoethyl]-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-methylazanium (PubChem CID 8909380) has the molecular formula C18H26N3O2+ and a molecular weight of 316.42 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl]-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-methylazanium.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl]-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-methylazanium
PubChem CID8909380
Molecular FormulaC18H26N3O2+
Molecular Weight316.42 g/mol
Exact Mass316.20
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl]-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-methylazanium
SMILESC[C@H](C(=O)N1CCc2ccccc2C1)[NH+](C)CC(=O)NC1CC1
InChIInChI=1S/C18H25N3O2/c1-13(20(2)12-17(22)19-16-7-8-16)18(23)21-10-9-14-5-3-4-6-15(14)11-21/h3-6,13,16H,7-12H2,1-2H3,(H,19,22)/p+1/t13-/m1/s1
InChIKeyOSCMDKGUNFRPHK-CYBMUJFWSA-O
XLogP-0.25
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [2-(cyclopropylamino)-2-oxoethyl]-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-methylazanium with MolForge

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Related Compounds

[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8912891
[2-(4-chloroanilino)-2-oxoethyl]-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-methylazanium
CID 8815524
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium
CID 8682748
N-cyclopentyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
CID 108505977
N-[2-[(4-aminocyclohexyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride
CID 119477887
[(2R)-1-(benzhydrylamino)-1-oxopropan-2-yl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium
CID 9053407
(2R)-N-cyclopropyl-2-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazin-1-yl]propanamide
CID 35913843
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9049765
[2-(cyclopropylamino)-2-oxoethyl]-[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl]-methylazanium
CID 9053228
(2R)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]propanoic acid
CID 83194342
1,4-bis(1,3-dihydroisoindol-2-yl)-2,3-dimethylbutane-1,4-dione
CID 119035210
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea
CID 86939008

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl]-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-methylazanium?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl]-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-methylazanium (CID 8909380) is [2-(cyclopropylamino)-2-oxoethyl]-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-methylazanium.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl]-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-methylazanium?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl]-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-methylazanium is C[C@H](C(=O)N1CCc2ccccc2C1)[NH+](C)CC(=O)NC1CC1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl]-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-methylazanium?
The InChIKey is OSCMDKGUNFRPHK-CYBMUJFWSA-O. The full InChI is InChI=1S/C18H25N3O2/c1-13(20(2)12-17(22)19-16-7-8-16)18(23)21-10-9-14-5-3-4-6-15(14)11-21/h3-6,13,16H,7-12H2,1-2H3,(H,19,22)/p+1/t13-/m1/s1.
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl]-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-methylazanium?
[2-(cyclopropylamino)-2-oxoethyl]-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-methylazanium has a molecular weight of 316.42 g/mol, XLogP of -0.25, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl]-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-methylazanium is sourced from PubChem (CID 8909380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).