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

C17H26N2O3 — CID 83957294

IUPACethyl 7-ethoxy-3-methyl-6-(methylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1Cc2cc(OCC)c(CNC)cc2CC1C
InChIInChI=1S/C17H26N2O3/c1-5-21-16-9-15-11-19(17(20)22-6-2)12(3)7-13(15)8-14(16)10-18-4/h8-9,12,18H,5-7,10-11H2,1-4H3
InChIKeyFXIINVLUGYYACK-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.71
Rot. Bonds5

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

ethyl 7-ethoxy-3-methyl-6-(methylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 83957294) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is ethyl 7-ethoxy-3-methyl-6-(methylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-ethoxy-3-methyl-6-(methylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID83957294
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Nameethyl 7-ethoxy-3-methyl-6-(methylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1Cc2cc(OCC)c(CNC)cc2CC1C
InChIInChI=1S/C17H26N2O3/c1-5-21-16-9-15-11-19(17(20)22-6-2)12(3)7-13(15)8-14(16)10-18-4/h8-9,12,18H,5-7,10-11H2,1-4H3
InChIKeyFXIINVLUGYYACK-UHFFFAOYSA-N
XLogP2.71
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-(ethylaminomethyl)-7-methoxy-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 83957239
ethyl 7-methoxy-3-methyl-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 112721816
N-[(7-ethoxy-2-ethyl-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]ethanamine
CID 83956346
ethyl 3-ethyl-6-(ethylaminomethyl)-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 83957246
ethyl 7-ethoxy-6-(ethylaminomethyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 83957283
ethyl 2-methyl-4-oxopyrrolidine-1-carboxylate
CID 84820035
7-ethoxy-2,3-dimethyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 83956299
1-(7-ethoxy-2-ethyl-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-N,N-dimethylmethanamine
CID 112721484
ethyl 7-ethoxy-6-[(3-hydroxypropylamino)methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 112721840
ethyl 7-ethoxy-6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 83956504
N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-(methylamino)propanamide
CID 119692331
ethyl 6-[(2-hydroxyethylamino)methyl]-5,8-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 112721669

Frequently Asked Questions

What is the IUPAC name of ethyl 7-ethoxy-3-methyl-6-(methylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of ethyl 7-ethoxy-3-methyl-6-(methylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 83957294) is ethyl 7-ethoxy-3-methyl-6-(methylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for ethyl 7-ethoxy-3-methyl-6-(methylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for ethyl 7-ethoxy-3-methyl-6-(methylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCOC(=O)N1Cc2cc(OCC)c(CNC)cc2CC1C.
What is the InChIKey of ethyl 7-ethoxy-3-methyl-6-(methylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is FXIINVLUGYYACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-5-21-16-9-15-11-19(17(20)22-6-2)12(3)7-13(15)8-14(16)10-18-4/h8-9,12,18H,5-7,10-11H2,1-4H3.
What are the key properties of ethyl 7-ethoxy-3-methyl-6-(methylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
ethyl 7-ethoxy-3-methyl-6-(methylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 306.41 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-ethoxy-3-methyl-6-(methylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 83957294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).