ethyl 1-(aminomethyl)-6,8-dimethoxyisoquinoline-4-carboxylate;hydrochloride

C15H19ClN2O4 — CID 45259989

IUPACethyl 1-(aminomethyl)-6,8-dimethoxyisoquinoline-4-carboxylate;hydrochloride
SMILESCCOC(=O)c1cnc(CN)c2c(OC)cc(OC)cc12.Cl
InChIInChI=1S/C15H18N2O4.ClH/c1-4-21-15(18)11-8-17-12(7-16)14-10(11)5-9(19-2)6-13(14)20-3;/h5-6,8H,4,7,16H2,1-3H3;1H
InChIKeyXQWFXOVPNPCMJT-UHFFFAOYSA-N
MW326.78 g/mol
LogP2.31
Rot. Bonds5

About ethyl 1-(aminomethyl)-6,8-dimethoxyisoquinoline-4-carboxylate;hydrochloride

ethyl 1-(aminomethyl)-6,8-dimethoxyisoquinoline-4-carboxylate;hydrochloride (PubChem CID 45259989) has the molecular formula C15H19ClN2O4 and a molecular weight of 326.78 g/mol. Its IUPAC name is ethyl 1-(aminomethyl)-6,8-dimethoxyisoquinoline-4-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 1-(aminomethyl)-6,8-dimethoxyisoquinoline-4-carboxylate;hydrochloride
PubChem CID45259989
Molecular FormulaC15H19ClN2O4
Molecular Weight326.78 g/mol
Exact Mass326.10
IUPAC Nameethyl 1-(aminomethyl)-6,8-dimethoxyisoquinoline-4-carboxylate;hydrochloride
SMILESCCOC(=O)c1cnc(CN)c2c(OC)cc(OC)cc12.Cl
InChIInChI=1S/C15H18N2O4.ClH/c1-4-21-15(18)11-8-17-12(7-16)14-10(11)5-9(19-2)6-13(14)20-3;/h5-6,8H,4,7,16H2,1-3H3;1H
InChIKeyXQWFXOVPNPCMJT-UHFFFAOYSA-N
XLogP2.31
TPSA83.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(aminomethyl)-6,8-dimethoxyisoquinoline-4-carboxylate;hydrochloride?
The IUPAC name of ethyl 1-(aminomethyl)-6,8-dimethoxyisoquinoline-4-carboxylate;hydrochloride (CID 45259989) is ethyl 1-(aminomethyl)-6,8-dimethoxyisoquinoline-4-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 1-(aminomethyl)-6,8-dimethoxyisoquinoline-4-carboxylate;hydrochloride?
The canonical SMILES for ethyl 1-(aminomethyl)-6,8-dimethoxyisoquinoline-4-carboxylate;hydrochloride is CCOC(=O)c1cnc(CN)c2c(OC)cc(OC)cc12.Cl.
What is the InChIKey of ethyl 1-(aminomethyl)-6,8-dimethoxyisoquinoline-4-carboxylate;hydrochloride?
The InChIKey is XQWFXOVPNPCMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4.ClH/c1-4-21-15(18)11-8-17-12(7-16)14-10(11)5-9(19-2)6-13(14)20-3;/h5-6,8H,4,7,16H2,1-3H3;1H.
What are the key properties of ethyl 1-(aminomethyl)-6,8-dimethoxyisoquinoline-4-carboxylate;hydrochloride?
ethyl 1-(aminomethyl)-6,8-dimethoxyisoquinoline-4-carboxylate;hydrochloride has a molecular weight of 326.78 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(aminomethyl)-6,8-dimethoxyisoquinoline-4-carboxylate;hydrochloride is sourced from PubChem (CID 45259989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).