methyl 4-[3-(1-hydroxyethyl)isoquinolin-6-yl]-2,2-dimethylbut-3-enoate

C18H21NO3 — CID 123516232

IUPACmethyl 4-[3-(1-hydroxyethyl)isoquinolin-6-yl]-2,2-dimethylbut-3-enoate
SMILESCOC(=O)C(C)(C)C=Cc1ccc2cnc(C(C)O)cc2c1
InChIInChI=1S/C18H21NO3/c1-12(20)16-10-15-9-13(5-6-14(15)11-19-16)7-8-18(2,3)17(21)22-4/h5-12,20H,1-4H3
InChIKeyRBEDQCQTBUCDIC-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.50
Rot. Bonds4

About methyl 4-[3-(1-hydroxyethyl)isoquinolin-6-yl]-2,2-dimethylbut-3-enoate

methyl 4-[3-(1-hydroxyethyl)isoquinolin-6-yl]-2,2-dimethylbut-3-enoate (PubChem CID 123516232) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is methyl 4-[3-(1-hydroxyethyl)isoquinolin-6-yl]-2,2-dimethylbut-3-enoate.

Molecular Properties

Compound Namemethyl 4-[3-(1-hydroxyethyl)isoquinolin-6-yl]-2,2-dimethylbut-3-enoate
PubChem CID123516232
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Namemethyl 4-[3-(1-hydroxyethyl)isoquinolin-6-yl]-2,2-dimethylbut-3-enoate
SMILESCOC(=O)C(C)(C)C=Cc1ccc2cnc(C(C)O)cc2c1
InChIInChI=1S/C18H21NO3/c1-12(20)16-10-15-9-13(5-6-14(15)11-19-16)7-8-18(2,3)17(21)22-4/h5-12,20H,1-4H3
InChIKeyRBEDQCQTBUCDIC-UHFFFAOYSA-N
XLogP3.50
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[3-(1-hydroxyethyl)isoquinolin-6-yl]-2,2-dimethylbut-3-enoate with MolForge

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Related Compounds

methyl (E)-4-[3-[(1R)-1-hydroxyethyl]isoquinolin-6-yl]-2-(2-methoxyethyl)-2-methylbut-3-enoate
CID 138507325
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
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-[[(3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoate
CID 118175674
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
(E)-2,2-dimethyl-4-[7-[(1S)-2,2,2-trifluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]naphthalen-2-yl]but-3-enoic acid
CID 118257934
6-(3,3-dimethylbut-1-enyl)-2-[(Z)-3,3-dimethylbut-1-enyl]naphthalene
CID 162123922
methyl (E)-4-[2-[(1R)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methyl-4-oxoquinazolin-7-yl]-2,2-dimethylbut-3-enoate;methyl (E)-4-[2-[(1R)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxo-3H-quinazolin-7-yl]-2,2-dimethylbut-3-enoate
CID 160775195
tert-butyl 2-[[2-(1-hydroxyethyl)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-pyridinyl]oxy]acetate
CID 21465938
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 9384903

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(1-hydroxyethyl)isoquinolin-6-yl]-2,2-dimethylbut-3-enoate?
The IUPAC name of methyl 4-[3-(1-hydroxyethyl)isoquinolin-6-yl]-2,2-dimethylbut-3-enoate (CID 123516232) is methyl 4-[3-(1-hydroxyethyl)isoquinolin-6-yl]-2,2-dimethylbut-3-enoate.
What is the SMILES notation for methyl 4-[3-(1-hydroxyethyl)isoquinolin-6-yl]-2,2-dimethylbut-3-enoate?
The canonical SMILES for methyl 4-[3-(1-hydroxyethyl)isoquinolin-6-yl]-2,2-dimethylbut-3-enoate is COC(=O)C(C)(C)C=Cc1ccc2cnc(C(C)O)cc2c1.
What is the InChIKey of methyl 4-[3-(1-hydroxyethyl)isoquinolin-6-yl]-2,2-dimethylbut-3-enoate?
The InChIKey is RBEDQCQTBUCDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-12(20)16-10-15-9-13(5-6-14(15)11-19-16)7-8-18(2,3)17(21)22-4/h5-12,20H,1-4H3.
What are the key properties of methyl 4-[3-(1-hydroxyethyl)isoquinolin-6-yl]-2,2-dimethylbut-3-enoate?
methyl 4-[3-(1-hydroxyethyl)isoquinolin-6-yl]-2,2-dimethylbut-3-enoate has a molecular weight of 299.37 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(1-hydroxyethyl)isoquinolin-6-yl]-2,2-dimethylbut-3-enoate is sourced from PubChem (CID 123516232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).