ethyl 1-(aminomethyl)-6,7,8-trimethoxyisoquinoline-4-carboxylate

C16H20N2O5 — CID 10018887

IUPACethyl 1-(aminomethyl)-6,7,8-trimethoxyisoquinoline-4-carboxylate
SMILESCCOC(=O)c1cnc(CN)c2c(OC)c(OC)c(OC)cc12
InChIInChI=1S/C16H20N2O5/c1-5-23-16(19)10-8-18-11(7-17)13-9(10)6-12(20-2)14(21-3)15(13)22-4/h6,8H,5,7,17H2,1-4H3
InChIKeyIRWOGIDHHBNCNI-UHFFFAOYSA-N
MW320.35 g/mol
LogP1.90
Rot. Bonds6

About ethyl 1-(aminomethyl)-6,7,8-trimethoxyisoquinoline-4-carboxylate

ethyl 1-(aminomethyl)-6,7,8-trimethoxyisoquinoline-4-carboxylate (PubChem CID 10018887) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is ethyl 1-(aminomethyl)-6,7,8-trimethoxyisoquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(aminomethyl)-6,7,8-trimethoxyisoquinoline-4-carboxylate
PubChem CID10018887
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Nameethyl 1-(aminomethyl)-6,7,8-trimethoxyisoquinoline-4-carboxylate
SMILESCCOC(=O)c1cnc(CN)c2c(OC)c(OC)c(OC)cc12
InChIInChI=1S/C16H20N2O5/c1-5-23-16(19)10-8-18-11(7-17)13-9(10)6-12(20-2)14(21-3)15(13)22-4/h6,8H,5,7,17H2,1-4H3
InChIKeyIRWOGIDHHBNCNI-UHFFFAOYSA-N
XLogP1.90
TPSA92.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(aminomethyl)-6,7,8-trimethoxyisoquinoline-4-carboxylate?
The IUPAC name of ethyl 1-(aminomethyl)-6,7,8-trimethoxyisoquinoline-4-carboxylate (CID 10018887) is ethyl 1-(aminomethyl)-6,7,8-trimethoxyisoquinoline-4-carboxylate.
What is the SMILES notation for ethyl 1-(aminomethyl)-6,7,8-trimethoxyisoquinoline-4-carboxylate?
The canonical SMILES for ethyl 1-(aminomethyl)-6,7,8-trimethoxyisoquinoline-4-carboxylate is CCOC(=O)c1cnc(CN)c2c(OC)c(OC)c(OC)cc12.
What is the InChIKey of ethyl 1-(aminomethyl)-6,7,8-trimethoxyisoquinoline-4-carboxylate?
The InChIKey is IRWOGIDHHBNCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-5-23-16(19)10-8-18-11(7-17)13-9(10)6-12(20-2)14(21-3)15(13)22-4/h6,8H,5,7,17H2,1-4H3.
What are the key properties of ethyl 1-(aminomethyl)-6,7,8-trimethoxyisoquinoline-4-carboxylate?
ethyl 1-(aminomethyl)-6,7,8-trimethoxyisoquinoline-4-carboxylate has a molecular weight of 320.35 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(aminomethyl)-6,7,8-trimethoxyisoquinoline-4-carboxylate is sourced from PubChem (CID 10018887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).