methyl (E)-4-[3-[(1R)-1-hydroxyethyl]isoquinolin-6-yl]-2-(2-methoxyethyl)-2-methylbut-3-enoate

C20H25NO4 — CID 138507325

IUPACmethyl (E)-4-[3-[(1R)-1-hydroxyethyl]isoquinolin-6-yl]-2-(2-methoxyethyl)-2-methylbut-3-enoate
SMILESCOCCC(C)(/C=C/c1ccc2cnc([C@@H](C)O)cc2c1)C(=O)OC
InChIInChI=1S/C20H25NO4/c1-14(22)18-12-17-11-15(5-6-16(17)13-21-18)7-8-20(2,9-10-24-3)19(23)25-4/h5-8,11-14,22H,9-10H2,1-4H3/b8-7+/t14-,20?/m1/s1
InChIKeyUMVQHLLMOAGHES-MPHSKFAJSA-N
MW343.42 g/mol
LogP3.52
Rot. Bonds7

About methyl (E)-4-[3-[(1R)-1-hydroxyethyl]isoquinolin-6-yl]-2-(2-methoxyethyl)-2-methylbut-3-enoate

methyl (E)-4-[3-[(1R)-1-hydroxyethyl]isoquinolin-6-yl]-2-(2-methoxyethyl)-2-methylbut-3-enoate (PubChem CID 138507325) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is methyl (E)-4-[3-[(1R)-1-hydroxyethyl]isoquinolin-6-yl]-2-(2-methoxyethyl)-2-methylbut-3-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[3-[(1R)-1-hydroxyethyl]isoquinolin-6-yl]-2-(2-methoxyethyl)-2-methylbut-3-enoate
PubChem CID138507325
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Namemethyl (E)-4-[3-[(1R)-1-hydroxyethyl]isoquinolin-6-yl]-2-(2-methoxyethyl)-2-methylbut-3-enoate
SMILESCOCCC(C)(/C=C/c1ccc2cnc([C@@H](C)O)cc2c1)C(=O)OC
InChIInChI=1S/C20H25NO4/c1-14(22)18-12-17-11-15(5-6-16(17)13-21-18)7-8-20(2,9-10-24-3)19(23)25-4/h5-8,11-14,22H,9-10H2,1-4H3/b8-7+/t14-,20?/m1/s1
InChIKeyUMVQHLLMOAGHES-MPHSKFAJSA-N
XLogP3.52
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (E)-4-[3-[(1R)-1-hydroxyethyl]isoquinolin-6-yl]-2-(2-methoxyethyl)-2-methylbut-3-enoate with MolForge

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Related Compounds

methyl 4-[3-(1-hydroxyethyl)isoquinolin-6-yl]-2,2-dimethylbut-3-enoate
CID 123516232
methyl (E)-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2-methyl-2-[2-[3-(oxolan-2-yl)propoxy]ethyl]but-3-enoate
CID 126630142
methyl (E,2S)-2-(methoxymethyl)-2-methyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoate
CID 130196108
methyl (E)-4-[2-[(1R)-1-aminoethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoate;hydrochloride
CID 86709705
methyl 2,2-dimethyl-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoate
CID 123657622
(E)-5-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-3,3-dimethylpent-4-en-2-one
CID 118175685
6-ethenyl-3-(2-methoxyethoxy)quinoline
CID 58270232
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 9384903
methyl (E)-3-anthracen-2-ylprop-2-enoate
CID 87861616
N-[3-[1-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]ethyl]phenyl]acetamide
CID 103784147
(E,2R)-2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]but-3-enoic acid
CID 148524513
3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[7-(1-hydroxyethyl)naphthalen-2-yl]-2-methylbut-3-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 123542346

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[3-[(1R)-1-hydroxyethyl]isoquinolin-6-yl]-2-(2-methoxyethyl)-2-methylbut-3-enoate?
The IUPAC name of methyl (E)-4-[3-[(1R)-1-hydroxyethyl]isoquinolin-6-yl]-2-(2-methoxyethyl)-2-methylbut-3-enoate (CID 138507325) is methyl (E)-4-[3-[(1R)-1-hydroxyethyl]isoquinolin-6-yl]-2-(2-methoxyethyl)-2-methylbut-3-enoate.
What is the SMILES notation for methyl (E)-4-[3-[(1R)-1-hydroxyethyl]isoquinolin-6-yl]-2-(2-methoxyethyl)-2-methylbut-3-enoate?
The canonical SMILES for methyl (E)-4-[3-[(1R)-1-hydroxyethyl]isoquinolin-6-yl]-2-(2-methoxyethyl)-2-methylbut-3-enoate is COCCC(C)(/C=C/c1ccc2cnc([C@@H](C)O)cc2c1)C(=O)OC.
What is the InChIKey of methyl (E)-4-[3-[(1R)-1-hydroxyethyl]isoquinolin-6-yl]-2-(2-methoxyethyl)-2-methylbut-3-enoate?
The InChIKey is UMVQHLLMOAGHES-MPHSKFAJSA-N. The full InChI is InChI=1S/C20H25NO4/c1-14(22)18-12-17-11-15(5-6-16(17)13-21-18)7-8-20(2,9-10-24-3)19(23)25-4/h5-8,11-14,22H,9-10H2,1-4H3/b8-7+/t14-,20?/m1/s1.
What are the key properties of methyl (E)-4-[3-[(1R)-1-hydroxyethyl]isoquinolin-6-yl]-2-(2-methoxyethyl)-2-methylbut-3-enoate?
methyl (E)-4-[3-[(1R)-1-hydroxyethyl]isoquinolin-6-yl]-2-(2-methoxyethyl)-2-methylbut-3-enoate has a molecular weight of 343.42 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[3-[(1R)-1-hydroxyethyl]isoquinolin-6-yl]-2-(2-methoxyethyl)-2-methylbut-3-enoate is sourced from PubChem (CID 138507325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).