methyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)hexanoate

C16H23NO2 — CID 112688849

IUPACmethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)hexanoate
SMILESCCCCC(C(=O)OC)N1CCc2ccccc2C1
InChIInChI=1S/C16H23NO2/c1-3-4-9-15(16(18)19-2)17-11-10-13-7-5-6-8-14(13)12-17/h5-8,15H,3-4,9-12H2,1-2H3
InChIKeyLGDRHNXRMCMPDL-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.78
Rot. Bonds5

About methyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)hexanoate

methyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)hexanoate (PubChem CID 112688849) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is methyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)hexanoate.

Molecular Properties

Compound Namemethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)hexanoate
PubChem CID112688849
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Namemethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)hexanoate
SMILESCCCCC(C(=O)OC)N1CCc2ccccc2C1
InChIInChI=1S/C16H23NO2/c1-3-4-9-15(16(18)19-2)17-11-10-13-7-5-6-8-14(13)12-17/h5-8,15H,3-4,9-12H2,1-2H3
InChIKeyLGDRHNXRMCMPDL-UHFFFAOYSA-N
XLogP2.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 115666836
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methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butanoate
CID 40804528
methyl (2R)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)hexanoate
CID 129398957
methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 51886799
methyl (2R)-4-(3,5-dichloroanilino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoate
CID 1266317
2-(3,4-dihydro-1H-isoquinolin-2-yl)octan-1-amine
CID 43130422
1-(4-aminophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 82256537
methyl 2-(2-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetate
CID 42891094
methyl 2-(4-ethylpiperazin-1-yl)hexanoate
CID 115608216
2-(3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-amine
CID 16783013
methyl (2S)-2-[(3R)-3-benzyl-5-oxopiperazin-1-yl]hexanoate
CID 57025518

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)hexanoate?
The IUPAC name of methyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)hexanoate (CID 112688849) is methyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)hexanoate.
What is the SMILES notation for methyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)hexanoate?
The canonical SMILES for methyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)hexanoate is CCCCC(C(=O)OC)N1CCc2ccccc2C1.
What is the InChIKey of methyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)hexanoate?
The InChIKey is LGDRHNXRMCMPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-3-4-9-15(16(18)19-2)17-11-10-13-7-5-6-8-14(13)12-17/h5-8,15H,3-4,9-12H2,1-2H3.
What are the key properties of methyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)hexanoate?
methyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)hexanoate has a molecular weight of 261.37 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)hexanoate is sourced from PubChem (CID 112688849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).