2-isoquinolin-7-ylethyl 2-methylpropanoate

C15H17NO2 — CID 138464799

IUPAC2-isoquinolin-7-ylethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCc1ccc2ccncc2c1
InChIInChI=1S/C15H17NO2/c1-11(2)15(17)18-8-6-12-3-4-13-5-7-16-10-14(13)9-12/h3-5,7,9-11H,6,8H2,1-2H3
InChIKeyLRHVSPXXEHSPQC-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.98
Rot. Bonds4

About 2-isoquinolin-7-ylethyl 2-methylpropanoate

2-isoquinolin-7-ylethyl 2-methylpropanoate (PubChem CID 138464799) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is 2-isoquinolin-7-ylethyl 2-methylpropanoate.

Molecular Properties

Compound Name2-isoquinolin-7-ylethyl 2-methylpropanoate
PubChem CID138464799
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name2-isoquinolin-7-ylethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCc1ccc2ccncc2c1
InChIInChI=1S/C15H17NO2/c1-11(2)15(17)18-8-6-12-3-4-13-5-7-16-10-14(13)9-12/h3-5,7,9-11H,6,8H2,1-2H3
InChIKeyLRHVSPXXEHSPQC-UHFFFAOYSA-N
XLogP2.98
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-isoquinolin-7-ylpropan-1-amine
CID 82576497
2-isoquinolin-7-ylethylphosphonic acid
CID 67942104
ethyl 2-methylpropanoate;isoquinoline
CID 158006464
ethyl 2-isoquinolin-6-ylacetate
CID 53408596
methyl (2S)-2-(isoquinolin-6-ylmethylamino)propanoate
CID 107037943
2-isoquinolin-6-ylacetic acid
CID 19098542
ethyl 2-(isoquinolin-6-ylmethylamino)acetate
CID 107038009
2-[(isoquinolin-7-ylmethylamino)methyl]butanoic acid
CID 166265909
2-[4-(sulfanylamino)phenyl]ethyl 2-methylpropanoate
CID 163815815
isoquinolin-7-ylmethyl formate
CID 175541749
(2R)-2-amino-N-isoquinolin-7-ylpropanamide
CID 143835727
1-isoquinolin-6-ylpentane-2,4-dione
CID 159448998

Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-7-ylethyl 2-methylpropanoate?
The IUPAC name of 2-isoquinolin-7-ylethyl 2-methylpropanoate (CID 138464799) is 2-isoquinolin-7-ylethyl 2-methylpropanoate.
What is the SMILES notation for 2-isoquinolin-7-ylethyl 2-methylpropanoate?
The canonical SMILES for 2-isoquinolin-7-ylethyl 2-methylpropanoate is CC(C)C(=O)OCCc1ccc2ccncc2c1.
What is the InChIKey of 2-isoquinolin-7-ylethyl 2-methylpropanoate?
The InChIKey is LRHVSPXXEHSPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c1-11(2)15(17)18-8-6-12-3-4-13-5-7-16-10-14(13)9-12/h3-5,7,9-11H,6,8H2,1-2H3.
What are the key properties of 2-isoquinolin-7-ylethyl 2-methylpropanoate?
2-isoquinolin-7-ylethyl 2-methylpropanoate has a molecular weight of 243.31 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-7-ylethyl 2-methylpropanoate is sourced from PubChem (CID 138464799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).