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

C17H25NO2 — CID 82175702

IUPAC1-[7-(1-hydroxypropyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
SMILESCCCCC(=O)N1CCc2ccc(C(O)CC)cc2C1
InChIInChI=1S/C17H25NO2/c1-3-5-6-17(20)18-10-9-13-7-8-14(16(19)4-2)11-15(13)12-18/h7-8,11,16,19H,3-6,9-10,12H2,1-2H3
InChIKeyBWFSHASMIMRHSN-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.20
Rot. Bonds5

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

1-[7-(1-hydroxypropyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one (PubChem CID 82175702) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 1-[7-(1-hydroxypropyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one.

Molecular Properties

Compound Name1-[7-(1-hydroxypropyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
PubChem CID82175702
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name1-[7-(1-hydroxypropyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
SMILESCCCCC(=O)N1CCc2ccc(C(O)CC)cc2C1
InChIInChI=1S/C17H25NO2/c1-3-5-6-17(20)18-10-9-13-7-8-14(16(19)4-2)11-15(13)12-18/h7-8,11,16,19H,3-6,9-10,12H2,1-2H3
InChIKeyBWFSHASMIMRHSN-UHFFFAOYSA-N
XLogP3.20
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[7-(1-hydroxypentyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
CID 82175706
[7-(1-hydroxypropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methylphenyl)methanone
CID 82175773
[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-hydroxypentyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone
CID 82175410
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
1-[7-(1-aminopropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one
CID 82175636
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-(5,7-dihydro-4H-furo[2,3-c]pyridin-6-yl)decan-1-one
CID 19600095

Frequently Asked Questions

What is the IUPAC name of 1-[7-(1-hydroxypropyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one?
The IUPAC name of 1-[7-(1-hydroxypropyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one (CID 82175702) is 1-[7-(1-hydroxypropyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one.
What is the SMILES notation for 1-[7-(1-hydroxypropyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one?
The canonical SMILES for 1-[7-(1-hydroxypropyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one is CCCCC(=O)N1CCc2ccc(C(O)CC)cc2C1.
What is the InChIKey of 1-[7-(1-hydroxypropyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one?
The InChIKey is BWFSHASMIMRHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-3-5-6-17(20)18-10-9-13-7-8-14(16(19)4-2)11-15(13)12-18/h7-8,11,16,19H,3-6,9-10,12H2,1-2H3.
What are the key properties of 1-[7-(1-hydroxypropyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one?
1-[7-(1-hydroxypropyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one has a molecular weight of 275.39 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(1-hydroxypropyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one is sourced from PubChem (CID 82175702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).