1-[7-(1-hydroxypentyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one

C19H29NO2 — CID 82175706

IUPAC1-[7-(1-hydroxypentyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
SMILESCCCCC(=O)N1CCc2ccc(C(O)CCCC)cc2C1
InChIInChI=1S/C19H29NO2/c1-3-5-7-18(21)16-10-9-15-11-12-20(14-17(15)13-16)19(22)8-6-4-2/h9-10,13,18,21H,3-8,11-12,14H2,1-2H3
InChIKeyZAXXIHSQBGDRMX-UHFFFAOYSA-N
MW303.45 g/mol
LogP3.99
Rot. Bonds7

About 1-[7-(1-hydroxypentyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one

1-[7-(1-hydroxypentyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one (PubChem CID 82175706) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is 1-[7-(1-hydroxypentyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one.

Molecular Properties

Compound Name1-[7-(1-hydroxypentyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
PubChem CID82175706
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name1-[7-(1-hydroxypentyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
SMILESCCCCC(=O)N1CCc2ccc(C(O)CCCC)cc2C1
InChIInChI=1S/C19H29NO2/c1-3-5-7-18(21)16-10-9-15-11-12-20(14-17(15)13-16)19(22)8-6-4-2/h9-10,13,18,21H,3-8,11-12,14H2,1-2H3
InChIKeyZAXXIHSQBGDRMX-UHFFFAOYSA-N
XLogP3.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[7-(1-hydroxypropyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
CID 82175702
1-[5-(1-hydroxypentyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone
CID 82175410
[7-(1-hydroxybutyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone
CID 82175757
1-[5-(1-hydroxy-2-methoxyethyl)-1,3-dihydroisoindol-2-yl]butan-1-one
CID 82175378
1-[5-(1-hydroxy-2-phenylethyl)-1,3-dihydroisoindol-2-yl]butan-1-one
CID 82175390
1-[5-[furan-2-yl(hydroxy)methyl]-1,3-dihydroisoindol-2-yl]pentan-1-one
CID 82175458
1-[7-(1-hydroxy-2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one
CID 82175648
[7-(1-hydroxypropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methylphenyl)methanone
CID 82175773
5-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 54876383
2-(1-ethyltriazol-4-yl)-1-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 136565538
1-[7-(1-aminopropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one
CID 82175636
1-[7-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one
CID 70720310

Frequently Asked Questions

What is the IUPAC name of 1-[7-(1-hydroxypentyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one?
The IUPAC name of 1-[7-(1-hydroxypentyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one (CID 82175706) is 1-[7-(1-hydroxypentyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one.
What is the SMILES notation for 1-[7-(1-hydroxypentyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one?
The canonical SMILES for 1-[7-(1-hydroxypentyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one is CCCCC(=O)N1CCc2ccc(C(O)CCCC)cc2C1.
What is the InChIKey of 1-[7-(1-hydroxypentyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one?
The InChIKey is ZAXXIHSQBGDRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO2/c1-3-5-7-18(21)16-10-9-15-11-12-20(14-17(15)13-16)19(22)8-6-4-2/h9-10,13,18,21H,3-8,11-12,14H2,1-2H3.
What are the key properties of 1-[7-(1-hydroxypentyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one?
1-[7-(1-hydroxypentyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one has a molecular weight of 303.45 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(1-hydroxypentyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one is sourced from PubChem (CID 82175706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).