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

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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).