ethyl 1-(aminomethyl)-5,6,7-trimethoxyisoquinoline-4-carboxylate

C16H20N2O5 — CID 12043868

IUPACethyl 1-(aminomethyl)-5,6,7-trimethoxyisoquinoline-4-carboxylate
SMILESCCOC(=O)c1cnc(CN)c2cc(OC)c(OC)c(OC)c12
InChIInChI=1S/C16H20N2O5/c1-5-23-16(19)10-8-18-11(7-17)9-6-12(20-2)14(21-3)15(22-4)13(9)10/h6,8H,5,7,17H2,1-4H3
InChIKeyKYIYYSNDEIDYOF-UHFFFAOYSA-N
MW320.35 g/mol
LogP1.90
Rot. Bonds6

About ethyl 1-(aminomethyl)-5,6,7-trimethoxyisoquinoline-4-carboxylate

ethyl 1-(aminomethyl)-5,6,7-trimethoxyisoquinoline-4-carboxylate (PubChem CID 12043868) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is ethyl 1-(aminomethyl)-5,6,7-trimethoxyisoquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(aminomethyl)-5,6,7-trimethoxyisoquinoline-4-carboxylate
PubChem CID12043868
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Nameethyl 1-(aminomethyl)-5,6,7-trimethoxyisoquinoline-4-carboxylate
SMILESCCOC(=O)c1cnc(CN)c2cc(OC)c(OC)c(OC)c12
InChIInChI=1S/C16H20N2O5/c1-5-23-16(19)10-8-18-11(7-17)9-6-12(20-2)14(21-3)15(22-4)13(9)10/h6,8H,5,7,17H2,1-4H3
InChIKeyKYIYYSNDEIDYOF-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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Related Compounds

ethyl 1-(aminomethyl)-6,7,8-trimethoxyisoquinoline-4-carboxylate
CID 10018887
ethyl 3-[1-(aminomethyl)-6,7-dimethoxyisoquinolin-4-yl]prop-2-enoate
CID 59996139
ethyl (Z)-3-[1-(aminomethyl)-6,7-dimethoxyisoquinolin-4-yl]prop-2-enoate
CID 142261856
ethyl 4-chloro-7-fluoro-6-methoxyquinoline-3-carboxylate
CID 22136427
ethyl 6-(difluoromethyl)-4-methoxypyridine-3-carboxylate
CID 134682660
ethyl 8-methoxy-6-methyl-4-(methylamino)quinoline-3-carboxylate
CID 54773049
ethane;ethyl 3-fluoro-4,5-dimethoxy-2-methylbenzoate
CID 178095802
ethyl 4-amino-5,8-dimethoxyquinoline-3-carboxylate
CID 46397829
1-(aminomethyl)-6,7-dimethoxyisoquinolin-4-amine
CID 68614491
ethyl 7-chloro-6-methoxy-4-(methylamino)quinoline-3-carboxylate
CID 54773034
ethyl 7-chloro-4-(dimethylamino)-6-methoxyquinoline-3-carboxylate
CID 54772978
ethyl 6-chloro-4-hydrazinyl-7-methoxyquinoline-3-carboxylate
CID 107623171

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(aminomethyl)-5,6,7-trimethoxyisoquinoline-4-carboxylate?
The IUPAC name of ethyl 1-(aminomethyl)-5,6,7-trimethoxyisoquinoline-4-carboxylate (CID 12043868) is ethyl 1-(aminomethyl)-5,6,7-trimethoxyisoquinoline-4-carboxylate.
What is the SMILES notation for ethyl 1-(aminomethyl)-5,6,7-trimethoxyisoquinoline-4-carboxylate?
The canonical SMILES for ethyl 1-(aminomethyl)-5,6,7-trimethoxyisoquinoline-4-carboxylate is CCOC(=O)c1cnc(CN)c2cc(OC)c(OC)c(OC)c12.
What is the InChIKey of ethyl 1-(aminomethyl)-5,6,7-trimethoxyisoquinoline-4-carboxylate?
The InChIKey is KYIYYSNDEIDYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-5-23-16(19)10-8-18-11(7-17)9-6-12(20-2)14(21-3)15(22-4)13(9)10/h6,8H,5,7,17H2,1-4H3.
What are the key properties of ethyl 1-(aminomethyl)-5,6,7-trimethoxyisoquinoline-4-carboxylate?
ethyl 1-(aminomethyl)-5,6,7-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)-5,6,7-trimethoxyisoquinoline-4-carboxylate is sourced from PubChem (CID 12043868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).