ethyl 3-[1-(aminomethyl)-6,7-dimethoxyisoquinolin-4-yl]prop-2-enoate

C17H20N2O4 — CID 59996139

IUPACethyl 3-[1-(aminomethyl)-6,7-dimethoxyisoquinolin-4-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cnc(CN)c2cc(OC)c(OC)cc12
InChIInChI=1S/C17H20N2O4/c1-4-23-17(20)6-5-11-10-19-14(9-18)13-8-16(22-3)15(21-2)7-12(11)13/h5-8,10H,4,9,18H2,1-3H3
InChIKeyLQUCJPJSFQUUHE-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.29
Rot. Bonds6

About ethyl 3-[1-(aminomethyl)-6,7-dimethoxyisoquinolin-4-yl]prop-2-enoate

ethyl 3-[1-(aminomethyl)-6,7-dimethoxyisoquinolin-4-yl]prop-2-enoate (PubChem CID 59996139) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is ethyl 3-[1-(aminomethyl)-6,7-dimethoxyisoquinolin-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[1-(aminomethyl)-6,7-dimethoxyisoquinolin-4-yl]prop-2-enoate
PubChem CID59996139
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Nameethyl 3-[1-(aminomethyl)-6,7-dimethoxyisoquinolin-4-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cnc(CN)c2cc(OC)c(OC)cc12
InChIInChI=1S/C17H20N2O4/c1-4-23-17(20)6-5-11-10-19-14(9-18)13-8-16(22-3)15(21-2)7-12(11)13/h5-8,10H,4,9,18H2,1-3H3
InChIKeyLQUCJPJSFQUUHE-UHFFFAOYSA-N
XLogP2.29
TPSA83.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 3-[1-(aminomethyl)-6,7-dimethoxyisoquinolin-4-yl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (Z)-3-[1-(aminomethyl)-6,7-dimethoxyisoquinolin-4-yl]prop-2-enoate
CID 142261856
ethyl (E)-3-(2,6,7-trimethoxyphenanthren-9-yl)prop-2-enoate
CID 71534224
ethyl 1-(aminomethyl)-5,6,7-trimethoxyisoquinoline-4-carboxylate
CID 12043868
ethyl (E)-3-(5-methoxy-2-methyl-3-pyridinyl)prop-2-enoate
CID 142796744
ethyl (E)-3-(6-amino-5-methoxy-3-pyridinyl)prop-2-enoate
CID 66961501
ethyl (E)-3-(2,5-difluoro-4-methoxyphenyl)prop-2-enoate
CID 59760132
ethyl (E)-3-(2-methoxy-4-methylphenyl)prop-2-enoate
CID 28689337
1-(aminomethyl)-6,7-dimethoxyisoquinolin-4-amine
CID 68614491
ethyl (E)-3-(2-amino-4-methoxypyrimidin-5-yl)prop-2-enoate
CID 164908029
ethyl (E)-3-(5-fluoro-2-methoxyphenyl)prop-2-enoate
CID 10537093
ethyl (E)-3-(4-chloro-2-methoxyphenyl)prop-2-enoate
CID 23510344
ethyl 3-(2-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 70021024

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-(aminomethyl)-6,7-dimethoxyisoquinolin-4-yl]prop-2-enoate?
The IUPAC name of ethyl 3-[1-(aminomethyl)-6,7-dimethoxyisoquinolin-4-yl]prop-2-enoate (CID 59996139) is ethyl 3-[1-(aminomethyl)-6,7-dimethoxyisoquinolin-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[1-(aminomethyl)-6,7-dimethoxyisoquinolin-4-yl]prop-2-enoate?
The canonical SMILES for ethyl 3-[1-(aminomethyl)-6,7-dimethoxyisoquinolin-4-yl]prop-2-enoate is CCOC(=O)C=Cc1cnc(CN)c2cc(OC)c(OC)cc12.
What is the InChIKey of ethyl 3-[1-(aminomethyl)-6,7-dimethoxyisoquinolin-4-yl]prop-2-enoate?
The InChIKey is LQUCJPJSFQUUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-4-23-17(20)6-5-11-10-19-14(9-18)13-8-16(22-3)15(21-2)7-12(11)13/h5-8,10H,4,9,18H2,1-3H3.
What are the key properties of ethyl 3-[1-(aminomethyl)-6,7-dimethoxyisoquinolin-4-yl]prop-2-enoate?
ethyl 3-[1-(aminomethyl)-6,7-dimethoxyisoquinolin-4-yl]prop-2-enoate has a molecular weight of 316.36 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-(aminomethyl)-6,7-dimethoxyisoquinolin-4-yl]prop-2-enoate is sourced from PubChem (CID 59996139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).