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

C15H18N2O4 — CID 11778955

IUPACethyl 1-(aminomethyl)-6,8-dimethoxyisoquinoline-4-carboxylate
SMILESCCOC(=O)c1cnc(CN)c2c(OC)cc(OC)cc12
InChIInChI=1S/C15H18N2O4/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
InChIKeyYWERKLDMXHCBDE-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.89
Rot. Bonds5

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

ethyl 1-(aminomethyl)-6,8-dimethoxyisoquinoline-4-carboxylate (PubChem CID 11778955) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is ethyl 1-(aminomethyl)-6,8-dimethoxyisoquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(aminomethyl)-6,8-dimethoxyisoquinoline-4-carboxylate
PubChem CID11778955
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Nameethyl 1-(aminomethyl)-6,8-dimethoxyisoquinoline-4-carboxylate
SMILESCCOC(=O)c1cnc(CN)c2c(OC)cc(OC)cc12
InChIInChI=1S/C15H18N2O4/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
InChIKeyYWERKLDMXHCBDE-UHFFFAOYSA-N
XLogP1.89
TPSA83.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.89
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?
The IUPAC name of ethyl 1-(aminomethyl)-6,8-dimethoxyisoquinoline-4-carboxylate (CID 11778955) is ethyl 1-(aminomethyl)-6,8-dimethoxyisoquinoline-4-carboxylate.
What is the SMILES notation for ethyl 1-(aminomethyl)-6,8-dimethoxyisoquinoline-4-carboxylate?
The canonical SMILES for ethyl 1-(aminomethyl)-6,8-dimethoxyisoquinoline-4-carboxylate is CCOC(=O)c1cnc(CN)c2c(OC)cc(OC)cc12.
What is the InChIKey of ethyl 1-(aminomethyl)-6,8-dimethoxyisoquinoline-4-carboxylate?
The InChIKey is YWERKLDMXHCBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/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.
What are the key properties of ethyl 1-(aminomethyl)-6,8-dimethoxyisoquinoline-4-carboxylate?
ethyl 1-(aminomethyl)-6,8-dimethoxyisoquinoline-4-carboxylate has a molecular weight of 290.32 g/mol, XLogP of 1.89, 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 is sourced from PubChem (CID 11778955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).