ethyl 7-methoxy-3,4-dihydroisoquinoline-1-carboxylate

C13H15NO3 — CID 23128314

IUPACethyl 7-methoxy-3,4-dihydroisoquinoline-1-carboxylate
SMILESCCOC(=O)C1=NCCc2ccc(OC)cc21
InChIInChI=1S/C13H15NO3/c1-3-17-13(15)12-11-8-10(16-2)5-4-9(11)6-7-14-12/h4-5,8H,3,6-7H2,1-2H3
InChIKeyUUMZNZVSPXQEHN-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.60
Rot. Bonds3

About ethyl 7-methoxy-3,4-dihydroisoquinoline-1-carboxylate

ethyl 7-methoxy-3,4-dihydroisoquinoline-1-carboxylate (PubChem CID 23128314) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is ethyl 7-methoxy-3,4-dihydroisoquinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 7-methoxy-3,4-dihydroisoquinoline-1-carboxylate
PubChem CID23128314
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Nameethyl 7-methoxy-3,4-dihydroisoquinoline-1-carboxylate
SMILESCCOC(=O)C1=NCCc2ccc(OC)cc21
InChIInChI=1S/C13H15NO3/c1-3-17-13(15)12-11-8-10(16-2)5-4-9(11)6-7-14-12/h4-5,8H,3,6-7H2,1-2H3
InChIKeyUUMZNZVSPXQEHN-UHFFFAOYSA-N
XLogP1.60
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-5-carboxylate
CID 46197385
ethyl 6-methoxy-7-phenylmethoxy-3,4-dihydroisoquinoline-1-carboxylate
CID 134869084
ethyl 6-(4-fluorophenyl)-3,4-dihydroisoquinoline-1-carboxylate
CID 122534532
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diethyl 6-methoxyazulene-1,3-dicarboxylate
CID 101063451
ethyl 2-(2-chloro-7-methoxy-3,4-dihydronaphthalen-1-yl)acetate
CID 66869542
ethyl (2S)-2-chloro-7-methoxy-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 101498334
ethyl 2-bromo-4-methoxybenzoate
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ethyl 2-bromo-5-methoxybenzoate
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CID 174563533
4-(2-ethoxyprop-2-enylidene)-6-methoxy-2,3-dihydro-1H-naphthalene
CID 123998118

Frequently Asked Questions

What is the IUPAC name of ethyl 7-methoxy-3,4-dihydroisoquinoline-1-carboxylate?
The IUPAC name of ethyl 7-methoxy-3,4-dihydroisoquinoline-1-carboxylate (CID 23128314) is ethyl 7-methoxy-3,4-dihydroisoquinoline-1-carboxylate.
What is the SMILES notation for ethyl 7-methoxy-3,4-dihydroisoquinoline-1-carboxylate?
The canonical SMILES for ethyl 7-methoxy-3,4-dihydroisoquinoline-1-carboxylate is CCOC(=O)C1=NCCc2ccc(OC)cc21.
What is the InChIKey of ethyl 7-methoxy-3,4-dihydroisoquinoline-1-carboxylate?
The InChIKey is UUMZNZVSPXQEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-3-17-13(15)12-11-8-10(16-2)5-4-9(11)6-7-14-12/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of ethyl 7-methoxy-3,4-dihydroisoquinoline-1-carboxylate?
ethyl 7-methoxy-3,4-dihydroisoquinoline-1-carboxylate has a molecular weight of 233.27 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-methoxy-3,4-dihydroisoquinoline-1-carboxylate is sourced from PubChem (CID 23128314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).