ethyl 6-methoxy-7-phenylmethoxy-3,4-dihydroisoquinoline-1-carboxylate

C20H21NO4 — CID 134869084

IUPACethyl 6-methoxy-7-phenylmethoxy-3,4-dihydroisoquinoline-1-carboxylate
SMILESCCOC(=O)C1=NCCc2cc(OC)c(OCc3ccccc3)cc21
InChIInChI=1S/C20H21NO4/c1-3-24-20(22)19-16-12-18(25-13-14-7-5-4-6-8-14)17(23-2)11-15(16)9-10-21-19/h4-8,11-12H,3,9-10,13H2,1-2H3
InChIKeyREILBDIEYKIDSL-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.18
Rot. Bonds6

About ethyl 6-methoxy-7-phenylmethoxy-3,4-dihydroisoquinoline-1-carboxylate

ethyl 6-methoxy-7-phenylmethoxy-3,4-dihydroisoquinoline-1-carboxylate (PubChem CID 134869084) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is ethyl 6-methoxy-7-phenylmethoxy-3,4-dihydroisoquinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-methoxy-7-phenylmethoxy-3,4-dihydroisoquinoline-1-carboxylate
PubChem CID134869084
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Nameethyl 6-methoxy-7-phenylmethoxy-3,4-dihydroisoquinoline-1-carboxylate
SMILESCCOC(=O)C1=NCCc2cc(OC)c(OCc3ccccc3)cc21
InChIInChI=1S/C20H21NO4/c1-3-24-20(22)19-16-12-18(25-13-14-7-5-4-6-8-14)17(23-2)11-15(16)9-10-21-19/h4-8,11-12H,3,9-10,13H2,1-2H3
InChIKeyREILBDIEYKIDSL-UHFFFAOYSA-N
XLogP3.18
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-methoxy-1-phenyl-6-phenylmethoxy-3,4-dihydroisoquinoline
CID 11110673
(7-hydroxy-6-phenylmethoxy-3,4-dihydroisoquinolin-1-yl)-(2-methoxyphenyl)methanone
CID 11025506
6-ethoxy-1-methyl-7-phenylmethoxy-3,4-dihydroisoquinoline;hydrochloride
CID 54599714
3-methoxy-2-phenylmethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 14676205
ethyl 7-methoxy-3,4-dihydroisoquinoline-1-carboxylate
CID 23128314
benzyl N-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]carbamate
CID 11057351
ethyl 10-methoxy-6,6-dimethyl-2-oxo-9-phenylmethoxy-7H-benzo[a]quinolizine-3-carboxylate
CID 135313905
ethyl 2-methoxy-4-phenylmethoxybenzoate
CID 162133718
10-methoxy-9-phenylmethoxy-6,7-dihydro-5H-tetrazolo[5,1-a][2]benzazepine
CID 59471521
4-ethoxycarbonyl-2,5-bis(phenylmethoxy)benzoic acid
CID 156760748
(2-chlorophenyl)-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methanone
CID 10568385
ethyl 7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-5-carboxylate
CID 46197385

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methoxy-7-phenylmethoxy-3,4-dihydroisoquinoline-1-carboxylate?
The IUPAC name of ethyl 6-methoxy-7-phenylmethoxy-3,4-dihydroisoquinoline-1-carboxylate (CID 134869084) is ethyl 6-methoxy-7-phenylmethoxy-3,4-dihydroisoquinoline-1-carboxylate.
What is the SMILES notation for ethyl 6-methoxy-7-phenylmethoxy-3,4-dihydroisoquinoline-1-carboxylate?
The canonical SMILES for ethyl 6-methoxy-7-phenylmethoxy-3,4-dihydroisoquinoline-1-carboxylate is CCOC(=O)C1=NCCc2cc(OC)c(OCc3ccccc3)cc21.
What is the InChIKey of ethyl 6-methoxy-7-phenylmethoxy-3,4-dihydroisoquinoline-1-carboxylate?
The InChIKey is REILBDIEYKIDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-3-24-20(22)19-16-12-18(25-13-14-7-5-4-6-8-14)17(23-2)11-15(16)9-10-21-19/h4-8,11-12H,3,9-10,13H2,1-2H3.
What are the key properties of ethyl 6-methoxy-7-phenylmethoxy-3,4-dihydroisoquinoline-1-carboxylate?
ethyl 6-methoxy-7-phenylmethoxy-3,4-dihydroisoquinoline-1-carboxylate has a molecular weight of 339.39 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methoxy-7-phenylmethoxy-3,4-dihydroisoquinoline-1-carboxylate is sourced from PubChem (CID 134869084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).