methyl 3-amino-3-isoquinolin-4-ylpropanoate

C13H14N2O2 — CID 104504325

IUPACmethyl 3-amino-3-isoquinolin-4-ylpropanoate
SMILESCOC(=O)CC(N)c1cncc2ccccc12
InChIInChI=1S/C13H14N2O2/c1-17-13(16)6-12(14)11-8-15-7-9-4-2-3-5-10(9)11/h2-5,7-8,12H,6,14H2,1H3
InChIKeyFXCQCVFGFHPSQE-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.80
Rot. Bonds3

About methyl 3-amino-3-isoquinolin-4-ylpropanoate

methyl 3-amino-3-isoquinolin-4-ylpropanoate (PubChem CID 104504325) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is methyl 3-amino-3-isoquinolin-4-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-amino-3-isoquinolin-4-ylpropanoate
PubChem CID104504325
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Namemethyl 3-amino-3-isoquinolin-4-ylpropanoate
SMILESCOC(=O)CC(N)c1cncc2ccccc12
InChIInChI=1S/C13H14N2O2/c1-17-13(16)6-12(14)11-8-15-7-9-4-2-3-5-10(9)11/h2-5,7-8,12H,6,14H2,1H3
InChIKeyFXCQCVFGFHPSQE-UHFFFAOYSA-N
XLogP1.80
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-hydroxy-3-isoquinolin-4-ylpropanoate
CID 104505059
(2S)-2-amino-2-isoquinolin-4-ylethanol
CID 55262875
methyl (3S)-3-amino-3-(4-methylnaphthalen-1-yl)propanoate
CID 171242625
1-isoquinolin-4-yl-3,3-dimethylbutan-1-amine
CID 63940367
methyl (3R)-3-amino-3-(3-methyl-4-pyridinyl)propanoate
CID 55278233
methyl 3-amino-3-(4-methoxynaphthalen-1-yl)propanoate;hydrochloride
CID 2945069
methyl (3S)-3-amino-3-(4-methoxynaphthalen-1-yl)propanoate;hydrochloride
CID 171245129
methyl (3S)-3-amino-3-(2-methoxynaphthalen-1-yl)propanoate
CID 61150374
methyl 2-(cyclopropylamino)-2-isoquinolin-4-ylacetate
CID 104504264
propyl 3-amino-3-naphthalen-1-ylpropanoate
CID 23109941
2-ethylsulfanyl-1-isoquinolin-4-ylethanamine
CID 65128258
methyl (4S)-4-amino-4-naphthalen-1-ylbutanoate
CID 7145124

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-3-isoquinolin-4-ylpropanoate?
The IUPAC name of methyl 3-amino-3-isoquinolin-4-ylpropanoate (CID 104504325) is methyl 3-amino-3-isoquinolin-4-ylpropanoate.
What is the SMILES notation for methyl 3-amino-3-isoquinolin-4-ylpropanoate?
The canonical SMILES for methyl 3-amino-3-isoquinolin-4-ylpropanoate is COC(=O)CC(N)c1cncc2ccccc12.
What is the InChIKey of methyl 3-amino-3-isoquinolin-4-ylpropanoate?
The InChIKey is FXCQCVFGFHPSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-17-13(16)6-12(14)11-8-15-7-9-4-2-3-5-10(9)11/h2-5,7-8,12H,6,14H2,1H3.
What are the key properties of methyl 3-amino-3-isoquinolin-4-ylpropanoate?
methyl 3-amino-3-isoquinolin-4-ylpropanoate has a molecular weight of 230.27 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-3-isoquinolin-4-ylpropanoate is sourced from PubChem (CID 104504325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).