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

C18H28N2O3 — CID 83957246

IUPACethyl 3-ethyl-6-(ethylaminomethyl)-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCNCc1cc2c(cc1OC)CN(C(=O)OCC)C(CC)C2
InChIInChI=1S/C18H28N2O3/c1-5-16-9-13-8-14(11-19-6-2)17(22-4)10-15(13)12-20(16)18(21)23-7-3/h8,10,16,19H,5-7,9,11-12H2,1-4H3
InChIKeyWPBONBFTUDWZSR-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.10
Rot. Bonds6

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

ethyl 3-ethyl-6-(ethylaminomethyl)-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 83957246) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is ethyl 3-ethyl-6-(ethylaminomethyl)-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-ethyl-6-(ethylaminomethyl)-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID83957246
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Nameethyl 3-ethyl-6-(ethylaminomethyl)-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCNCc1cc2c(cc1OC)CN(C(=O)OCC)C(CC)C2
InChIInChI=1S/C18H28N2O3/c1-5-16-9-13-8-14(11-19-6-2)17(22-4)10-15(13)12-20(16)18(21)23-7-3/h8,10,16,19H,5-7,9,11-12H2,1-4H3
InChIKeyWPBONBFTUDWZSR-UHFFFAOYSA-N
XLogP3.10
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 ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

ethyl 6-(ethylaminomethyl)-7-methoxy-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 83957239
ethyl 7-ethoxy-3-methyl-6-(methylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 83957294
ethyl 7-methoxy-3-methyl-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 112721816
ethyl 7-ethoxy-6-(ethylaminomethyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 83957283
N-[(7-ethoxy-2-ethyl-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]ethanamine
CID 83956346
ethyl 6-[(2-hydroxyethylamino)methyl]-5,8-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 112721669
ethyl (1S)-1-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 122202729
tert-butyl 6-[(3-hydroxypropylamino)methyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 112721797
methyl 6-(ethylaminomethyl)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 83956784
2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-N-propylacetamide
CID 78910509
tert-butyl 7-methoxy-1-methyl-6-(propylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 112721811
N-ethyl-N'-[(2-methoxy-4,5-dimethylphenyl)methyl]ethane-1,2-diamine
CID 115205818

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethyl-6-(ethylaminomethyl)-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of ethyl 3-ethyl-6-(ethylaminomethyl)-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 83957246) is ethyl 3-ethyl-6-(ethylaminomethyl)-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for ethyl 3-ethyl-6-(ethylaminomethyl)-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for ethyl 3-ethyl-6-(ethylaminomethyl)-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCNCc1cc2c(cc1OC)CN(C(=O)OCC)C(CC)C2.
What is the InChIKey of ethyl 3-ethyl-6-(ethylaminomethyl)-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is WPBONBFTUDWZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-5-16-9-13-8-14(11-19-6-2)17(22-4)10-15(13)12-20(16)18(21)23-7-3/h8,10,16,19H,5-7,9,11-12H2,1-4H3.
What are the key properties of ethyl 3-ethyl-6-(ethylaminomethyl)-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
ethyl 3-ethyl-6-(ethylaminomethyl)-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 320.43 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethyl-6-(ethylaminomethyl)-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 83957246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).