ethyl 3-[(7-methoxyisoquinolin-1-yl)-methylamino]propanoate

C16H20N2O3 — CID 106541958

IUPACethyl 3-[(7-methoxyisoquinolin-1-yl)-methylamino]propanoate
SMILESCCOC(=O)CCN(C)c1nccc2ccc(OC)cc12
InChIInChI=1S/C16H20N2O3/c1-4-21-15(19)8-10-18(2)16-14-11-13(20-3)6-5-12(14)7-9-17-16/h5-7,9,11H,4,8,10H2,1-3H3
InChIKeySZGQQLLTABIZIT-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.63
Rot. Bonds6

About ethyl 3-[(7-methoxyisoquinolin-1-yl)-methylamino]propanoate

ethyl 3-[(7-methoxyisoquinolin-1-yl)-methylamino]propanoate (PubChem CID 106541958) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is ethyl 3-[(7-methoxyisoquinolin-1-yl)-methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(7-methoxyisoquinolin-1-yl)-methylamino]propanoate
PubChem CID106541958
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Nameethyl 3-[(7-methoxyisoquinolin-1-yl)-methylamino]propanoate
SMILESCCOC(=O)CCN(C)c1nccc2ccc(OC)cc12
InChIInChI=1S/C16H20N2O3/c1-4-21-15(19)8-10-18(2)16-14-11-13(20-3)6-5-12(14)7-9-17-16/h5-7,9,11H,4,8,10H2,1-3H3
InChIKeySZGQQLLTABIZIT-UHFFFAOYSA-N
XLogP2.63
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[furo[3,2-c]pyridin-4-yl(methyl)amino]propanoate
CID 103911820
N-(5-bromopentyl)-7-methoxy-N-methylisoquinolin-1-amine
CID 107205211
1-N-(7-methoxyisoquinolin-1-yl)-1-N,4-dimethylpentane-1,3-diamine
CID 106541030
N'-(7-methoxyisoquinolin-1-yl)-N'-methyl-N-propan-2-ylethane-1,2-diamine
CID 106542308
2-[(7-methoxyisoquinolin-1-yl)-methylamino]propanoic acid
CID 106536110
2-[ethyl-(7-methoxyisoquinolin-1-yl)amino]acetic acid
CID 106536025
N'-(2-aminoethyl)-N'-(7-methoxyisoquinolin-1-yl)ethane-1,2-diamine
CID 106542337
ethyl 3-(6-methoxyquinolin-4-yl)propanoate
CID 66736782
methyl 4-[(3-ethoxy-3-oxopropyl)-methylamino]pyrimidine-2-carboxylate
CID 66287348
N-[(3-aminocyclobutyl)methyl]-7-methoxy-N-methylisoquinolin-1-amine
CID 106543443
3-[(6-methoxyisoquinolin-1-yl)-methylamino]-2-methylpropanoic acid
CID 106536063
3-N-(7-methoxyisoquinolin-1-yl)-3-N-methylbutane-1,3-diamine
CID 106536587

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(7-methoxyisoquinolin-1-yl)-methylamino]propanoate?
The IUPAC name of ethyl 3-[(7-methoxyisoquinolin-1-yl)-methylamino]propanoate (CID 106541958) is ethyl 3-[(7-methoxyisoquinolin-1-yl)-methylamino]propanoate.
What is the SMILES notation for ethyl 3-[(7-methoxyisoquinolin-1-yl)-methylamino]propanoate?
The canonical SMILES for ethyl 3-[(7-methoxyisoquinolin-1-yl)-methylamino]propanoate is CCOC(=O)CCN(C)c1nccc2ccc(OC)cc12.
What is the InChIKey of ethyl 3-[(7-methoxyisoquinolin-1-yl)-methylamino]propanoate?
The InChIKey is SZGQQLLTABIZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-4-21-15(19)8-10-18(2)16-14-11-13(20-3)6-5-12(14)7-9-17-16/h5-7,9,11H,4,8,10H2,1-3H3.
What are the key properties of ethyl 3-[(7-methoxyisoquinolin-1-yl)-methylamino]propanoate?
ethyl 3-[(7-methoxyisoquinolin-1-yl)-methylamino]propanoate has a molecular weight of 288.35 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(7-methoxyisoquinolin-1-yl)-methylamino]propanoate is sourced from PubChem (CID 106541958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).