methyl 6-isoquinolin-1-ylhexanoate

C16H19NO2 — CID 18979293

IUPACmethyl 6-isoquinolin-1-ylhexanoate
SMILESCOC(=O)CCCCCc1nccc2ccccc12
InChIInChI=1S/C16H19NO2/c1-19-16(18)10-4-2-3-9-15-14-8-6-5-7-13(14)11-12-17-15/h5-8,11-12H,2-4,9-10H2,1H3
InChIKeyPBQNCJDICWIDRI-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.51
Rot. Bonds6

About methyl 6-isoquinolin-1-ylhexanoate

methyl 6-isoquinolin-1-ylhexanoate (PubChem CID 18979293) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is methyl 6-isoquinolin-1-ylhexanoate.

Molecular Properties

Compound Namemethyl 6-isoquinolin-1-ylhexanoate
PubChem CID18979293
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Namemethyl 6-isoquinolin-1-ylhexanoate
SMILESCOC(=O)CCCCCc1nccc2ccccc12
InChIInChI=1S/C16H19NO2/c1-19-16(18)10-4-2-3-9-15-14-8-6-5-7-13(14)11-12-17-15/h5-8,11-12H,2-4,9-10H2,1H3
InChIKeyPBQNCJDICWIDRI-UHFFFAOYSA-N
XLogP3.51
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-dodecylisoquinoline;hydroiodide
CID 173144441
4-isoquinolin-1-ylbutan-1-amine
CID 57124136
5-[4-(isoquinolin-1-ylmethyl)phenyl]-N,N-dimethylpentanamide
CID 67120735
methyl 9-naphthalen-1-yl-8-oxononanoate
CID 58248652
methyl 6-pyrimidin-4-ylhexanoate
CID 155251569
6-[3-(isoquinolin-1-ylmethoxy)phenyl]hexanoic acid
CID 139921722
methyl 5-(1,8-naphthyridin-2-yl)pentanoate
CID 11447926
methyl 6-(quinolin-4-ylamino)hexanoate
CID 62005474
methyl 10-oxo-10-(1,10-phenanthrolin-5-ylamino)decanoate
CID 68545365
methyl 6-[7-(hydroxymethyl)-9H-pyrido[3,4-b]indol-1-yl]hexanoate
CID 139512307
methyl 11-(4-phenylbutylamino)undecanoate
CID 167433431
methyl 5-(3H-imidazo[4,5-c]quinolin-2-yl)pentanoate
CID 67836238

Frequently Asked Questions

What is the IUPAC name of methyl 6-isoquinolin-1-ylhexanoate?
The IUPAC name of methyl 6-isoquinolin-1-ylhexanoate (CID 18979293) is methyl 6-isoquinolin-1-ylhexanoate.
What is the SMILES notation for methyl 6-isoquinolin-1-ylhexanoate?
The canonical SMILES for methyl 6-isoquinolin-1-ylhexanoate is COC(=O)CCCCCc1nccc2ccccc12.
What is the InChIKey of methyl 6-isoquinolin-1-ylhexanoate?
The InChIKey is PBQNCJDICWIDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-19-16(18)10-4-2-3-9-15-14-8-6-5-7-13(14)11-12-17-15/h5-8,11-12H,2-4,9-10H2,1H3.
What are the key properties of methyl 6-isoquinolin-1-ylhexanoate?
methyl 6-isoquinolin-1-ylhexanoate has a molecular weight of 257.33 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-isoquinolin-1-ylhexanoate is sourced from PubChem (CID 18979293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).