(3-methylisoquinolin-5-yl) butanoate

C14H15NO2 — CID 91019651

IUPAC(3-methylisoquinolin-5-yl) butanoate
SMILESCCCC(=O)Oc1cccc2cnc(C)cc12
InChIInChI=1S/C14H15NO2/c1-3-5-14(16)17-13-7-4-6-11-9-15-10(2)8-12(11)13/h4,6-9H,3,5H2,1-2H3
InChIKeyIYGONYNUYJFMAL-UHFFFAOYSA-N
MW229.28 g/mol
LogP3.25
Rot. Bonds3

About (3-methylisoquinolin-5-yl) butanoate

(3-methylisoquinolin-5-yl) butanoate (PubChem CID 91019651) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is (3-methylisoquinolin-5-yl) butanoate.

Molecular Properties

Compound Name(3-methylisoquinolin-5-yl) butanoate
PubChem CID91019651
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name(3-methylisoquinolin-5-yl) butanoate
SMILESCCCC(=O)Oc1cccc2cnc(C)cc12
InChIInChI=1S/C14H15NO2/c1-3-5-14(16)17-13-7-4-6-11-9-15-10(2)8-12(11)13/h4,6-9H,3,5H2,1-2H3
InChIKeyIYGONYNUYJFMAL-UHFFFAOYSA-N
XLogP3.25
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (3-methylisoquinolin-5-yl) butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-butanoyloxy-3-methoxyphenyl) butanoate
CID 140675737
3-(3-methylisoquinolin-5-yl)propanamide
CID 82578305
(3-methylisoquinolin-5-yl)boronic acid
CID 119086201
ethyl (E)-3-(3-methylisoquinolin-5-yl)prop-2-enoate
CID 82579894
1-O-methyl 4-O-naphthalen-1-yl butanedioate
CID 6611153
[1-(2-butanoyloxynaphthalen-1-yl)naphthalen-2-yl] butanoate
CID 11004443
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
(4-chloro-2-methylpyrimidin-5-yl) butanoate
CID 22079276
5-O-naphthalen-1-yl 1-O-propyl pentanedioate
CID 91708094
[2-(2-butanoyloxybenzoyl)phenyl] butanoate
CID 139701045
dinaphthalen-1-yl dodecanedioate
CID 14512922
methyl 2-butanoyloxybenzoate
CID 836876

Frequently Asked Questions

What is the IUPAC name of (3-methylisoquinolin-5-yl) butanoate?
The IUPAC name of (3-methylisoquinolin-5-yl) butanoate (CID 91019651) is (3-methylisoquinolin-5-yl) butanoate.
What is the SMILES notation for (3-methylisoquinolin-5-yl) butanoate?
The canonical SMILES for (3-methylisoquinolin-5-yl) butanoate is CCCC(=O)Oc1cccc2cnc(C)cc12.
What is the InChIKey of (3-methylisoquinolin-5-yl) butanoate?
The InChIKey is IYGONYNUYJFMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-3-5-14(16)17-13-7-4-6-11-9-15-10(2)8-12(11)13/h4,6-9H,3,5H2,1-2H3.
What are the key properties of (3-methylisoquinolin-5-yl) butanoate?
(3-methylisoquinolin-5-yl) butanoate has a molecular weight of 229.28 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylisoquinolin-5-yl) butanoate is sourced from PubChem (CID 91019651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).