ethyl 7-ethoxy-6-(ethylaminomethyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

C18H28N2O3 — CID 83957283

IUPACethyl 7-ethoxy-6-(ethylaminomethyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCNCc1cc2c(cc1OCC)C(C)N(C(=O)OCC)CC2
InChIInChI=1S/C18H28N2O3/c1-5-19-12-15-10-14-8-9-20(18(21)23-7-3)13(4)16(14)11-17(15)22-6-2/h10-11,13,19H,5-9,12H2,1-4H3
InChIKeyXXQKSHJFQSMMIR-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.27
Rot. Bonds6

About ethyl 7-ethoxy-6-(ethylaminomethyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

ethyl 7-ethoxy-6-(ethylaminomethyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 83957283) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is ethyl 7-ethoxy-6-(ethylaminomethyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-ethoxy-6-(ethylaminomethyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID83957283
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Nameethyl 7-ethoxy-6-(ethylaminomethyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCNCc1cc2c(cc1OCC)C(C)N(C(=O)OCC)CC2
InChIInChI=1S/C18H28N2O3/c1-5-19-12-15-10-14-8-9-20(18(21)23-7-3)13(4)16(14)11-17(15)22-6-2/h10-11,13,19H,5-9,12H2,1-4H3
InChIKeyXXQKSHJFQSMMIR-UHFFFAOYSA-N
XLogP3.27
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 7-ethoxy-6-(ethylaminomethyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

ethyl 7-ethoxy-6-[(3-hydroxypropylamino)methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 112721840
tert-butyl 7-methoxy-1-methyl-6-(propylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 112721811
N-[(7-ethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-2,2,2-trifluoroethanamine
CID 83956328
ethyl 7-ethoxy-3-methyl-6-(methylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 83957294
ethyl 6-(ethylaminomethyl)-7-methoxy-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 83957239
(2-tert-butylpyrimidin-5-yl)-[(1R)-6,7-diethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 51499126
ethyl (1S)-1-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 122202729
benzyl 7-methoxy-1-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11270028
3-[(7-ethoxy-1,2-diethyl-3,4-dihydro-1H-isoquinolin-6-yl)methylamino]propan-1-ol
CID 83956373
7-ethoxy-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 155395845
ethyl 3-ethyl-6-(ethylaminomethyl)-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 83957246
N-[(7-ethoxy-2-ethyl-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]ethanamine
CID 83956346

Frequently Asked Questions

What is the IUPAC name of ethyl 7-ethoxy-6-(ethylaminomethyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of ethyl 7-ethoxy-6-(ethylaminomethyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 83957283) is ethyl 7-ethoxy-6-(ethylaminomethyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for ethyl 7-ethoxy-6-(ethylaminomethyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for ethyl 7-ethoxy-6-(ethylaminomethyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCNCc1cc2c(cc1OCC)C(C)N(C(=O)OCC)CC2.
What is the InChIKey of ethyl 7-ethoxy-6-(ethylaminomethyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is XXQKSHJFQSMMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-5-19-12-15-10-14-8-9-20(18(21)23-7-3)13(4)16(14)11-17(15)22-6-2/h10-11,13,19H,5-9,12H2,1-4H3.
What are the key properties of ethyl 7-ethoxy-6-(ethylaminomethyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
ethyl 7-ethoxy-6-(ethylaminomethyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 320.43 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-ethoxy-6-(ethylaminomethyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 83957283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).