ethyl 6-(aminomethyl)-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

C15H22N2O4 — CID 83956458

IUPACethyl 6-(aminomethyl)-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1CCc2c(c(OC)cc(CN)c2OC)C1
InChIInChI=1S/C15H22N2O4/c1-4-21-15(18)17-6-5-11-12(9-17)13(19-2)7-10(8-16)14(11)20-3/h7H,4-6,8-9,16H2,1-3H3
InChIKeyKBMUXRDYCFPZOW-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.68
Rot. Bonds4

About ethyl 6-(aminomethyl)-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

ethyl 6-(aminomethyl)-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 83956458) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is ethyl 6-(aminomethyl)-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(aminomethyl)-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID83956458
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Nameethyl 6-(aminomethyl)-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1CCc2c(c(OC)cc(CN)c2OC)C1
InChIInChI=1S/C15H22N2O4/c1-4-21-15(18)17-6-5-11-12(9-17)13(19-2)7-10(8-16)14(11)20-3/h7H,4-6,8-9,16H2,1-3H3
InChIKeyKBMUXRDYCFPZOW-UHFFFAOYSA-N
XLogP1.68
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-ethyl-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-6-yl)methanamine
CID 83956740
methyl 5,8-dimethoxy-6-(methylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 83956467
ethyl 8-methoxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate
CID 66592540
N-[(2-ethyl-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-6-yl)methyl]ethanamine
CID 83956744
tert-butyl 5-methoxy-8-(4-methylpiperazin-1-yl)-6-propyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 69445767
ethyl 7,8-dimethoxy-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 12789223
N-ethyl-N-[(2-ethyl-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-6-yl)methyl]ethanamine
CID 112721634
ethyl 6-[(2-hydroxyethylamino)methyl]-5,8-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 112721669
ethyl 4-[2-(2-methoxy-4,5-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110809096
ethyl 3-carbamoyl-2-[[2-(2-methoxyphenoxy)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993492
4-[(2-ethyl-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-6-yl)methyl]morpholine
CID 112721637
ethyl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-carboxylate
CID 7444750

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(aminomethyl)-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of ethyl 6-(aminomethyl)-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 83956458) is ethyl 6-(aminomethyl)-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for ethyl 6-(aminomethyl)-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for ethyl 6-(aminomethyl)-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCOC(=O)N1CCc2c(c(OC)cc(CN)c2OC)C1.
What is the InChIKey of ethyl 6-(aminomethyl)-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is KBMUXRDYCFPZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-4-21-15(18)17-6-5-11-12(9-17)13(19-2)7-10(8-16)14(11)20-3/h7H,4-6,8-9,16H2,1-3H3.
What are the key properties of ethyl 6-(aminomethyl)-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
ethyl 6-(aminomethyl)-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 294.35 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(aminomethyl)-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 83956458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).