ethyl 2-[(5-bromoisoquinolin-1-yl)-cyclopropylamino]acetate

C16H17BrN2O2 — CID 106541932

IUPACethyl 2-[(5-bromoisoquinolin-1-yl)-cyclopropylamino]acetate
SMILESCCOC(=O)CN(c1nccc2c(Br)cccc12)C1CC1
InChIInChI=1S/C16H17BrN2O2/c1-2-21-15(20)10-19(11-6-7-11)16-13-4-3-5-14(17)12(13)8-9-18-16/h3-5,8-9,11H,2,6-7,10H2,1H3
InChIKeyJAHZOSNOMXHSME-UHFFFAOYSA-N
MW349.23 g/mol
LogP3.53
Rot. Bonds5

About ethyl 2-[(5-bromoisoquinolin-1-yl)-cyclopropylamino]acetate

ethyl 2-[(5-bromoisoquinolin-1-yl)-cyclopropylamino]acetate (PubChem CID 106541932) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is ethyl 2-[(5-bromoisoquinolin-1-yl)-cyclopropylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(5-bromoisoquinolin-1-yl)-cyclopropylamino]acetate
PubChem CID106541932
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Nameethyl 2-[(5-bromoisoquinolin-1-yl)-cyclopropylamino]acetate
SMILESCCOC(=O)CN(c1nccc2c(Br)cccc12)C1CC1
InChIInChI=1S/C16H17BrN2O2/c1-2-21-15(20)10-19(11-6-7-11)16-13-4-3-5-14(17)12(13)8-9-18-16/h3-5,8-9,11H,2,6-7,10H2,1H3
InChIKeyJAHZOSNOMXHSME-UHFFFAOYSA-N
XLogP3.53
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[cyclopropyl-(3-nitro-2-pyridinyl)amino]acetate
CID 62006677
ethyl 2-[cyclopropyl(pyrazolo[1,5-a]pyrazin-4-yl)amino]acetate
CID 104733396
N'-(5-bromoisoquinolin-1-yl)-N'-cyclobutylpropane-1,3-diamine
CID 106543638
ethyl 2-[cyclopropyl-(2-oxo-1H-pyrazin-3-yl)amino]acetate
CID 114571207
ethyl 2-[cyclopropyl-(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]acetate
CID 63618943
ethyl 2-[cyclopropyl-[4-(trifluoromethyl)-2-pyridinyl]amino]acetate
CID 66329484
methyl 3-[(5-bromoisoquinolin-1-yl)-ethylamino]propanoate
CID 106541921
ethyl 2-[cyclopropyl-[2-(ethylcarbamoyl)-4-pyridinyl]amino]acetate
CID 62005920
ethyl 2-[(6-cyano-2-pyridinyl)-cyclopropylamino]acetate
CID 64587416
N-[2-(aminomethyl)cyclopentyl]-5-bromo-N-methylisoquinolin-1-amine
CID 106540789
ethyl 2-(3-bromo-4-cyano-N-cyclopropylanilino)acetate
CID 107276176
ethyl 2-[cyclopropyl-(1-phenyltetrazol-5-yl)amino]acetate
CID 62006681

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-bromoisoquinolin-1-yl)-cyclopropylamino]acetate?
The IUPAC name of ethyl 2-[(5-bromoisoquinolin-1-yl)-cyclopropylamino]acetate (CID 106541932) is ethyl 2-[(5-bromoisoquinolin-1-yl)-cyclopropylamino]acetate.
What is the SMILES notation for ethyl 2-[(5-bromoisoquinolin-1-yl)-cyclopropylamino]acetate?
The canonical SMILES for ethyl 2-[(5-bromoisoquinolin-1-yl)-cyclopropylamino]acetate is CCOC(=O)CN(c1nccc2c(Br)cccc12)C1CC1.
What is the InChIKey of ethyl 2-[(5-bromoisoquinolin-1-yl)-cyclopropylamino]acetate?
The InChIKey is JAHZOSNOMXHSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c1-2-21-15(20)10-19(11-6-7-11)16-13-4-3-5-14(17)12(13)8-9-18-16/h3-5,8-9,11H,2,6-7,10H2,1H3.
What are the key properties of ethyl 2-[(5-bromoisoquinolin-1-yl)-cyclopropylamino]acetate?
ethyl 2-[(5-bromoisoquinolin-1-yl)-cyclopropylamino]acetate has a molecular weight of 349.23 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-bromoisoquinolin-1-yl)-cyclopropylamino]acetate is sourced from PubChem (CID 106541932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).