N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-hydroxycyclopentane-1-carboxamide

C17H22N2O3 — CID 110922752

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-hydroxycyclopentane-1-carboxamide
SMILESO=C(CNC(=O)C1(O)CCCC1)N1CCc2ccccc2C1
InChIInChI=1S/C17H22N2O3/c20-15(11-18-16(21)17(22)8-3-4-9-17)19-10-7-13-5-1-2-6-14(13)12-19/h1-2,5-6,22H,3-4,7-12H2,(H,18,21)
InChIKeyZPUYEIJJIKXGBD-UHFFFAOYSA-N
MW302.37 g/mol
LogP0.99
Rot. Bonds3

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-hydroxycyclopentane-1-carboxamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-hydroxycyclopentane-1-carboxamide (PubChem CID 110922752) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-hydroxycyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-hydroxycyclopentane-1-carboxamide
PubChem CID110922752
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-hydroxycyclopentane-1-carboxamide
SMILESO=C(CNC(=O)C1(O)CCCC1)N1CCc2ccccc2C1
InChIInChI=1S/C17H22N2O3/c20-15(11-18-16(21)17(22)8-3-4-9-17)19-10-7-13-5-1-2-6-14(13)12-19/h1-2,5-6,22H,3-4,7-12H2,(H,18,21)
InChIKeyZPUYEIJJIKXGBD-UHFFFAOYSA-N
XLogP0.99
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(1-hydroxycyclohexyl)acetamide
CID 111537805
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-phenylacetamide
CID 2567857
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111733797
4-(2-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]oxane-4-carboxamide
CID 86897624
3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]butanamide
CID 119769498
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methylpyrrolidin-3-yl)amino]ethanone
CID 107424157
(2R)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]propanoic acid
CID 83194342
2-(benzhydrylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 8005837
2-(cyclopropylmethylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride
CID 71940480
3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]propanoic acid
CID 43466454
3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 4876009

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-hydroxycyclopentane-1-carboxamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-hydroxycyclopentane-1-carboxamide (CID 110922752) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-hydroxycyclopentane-1-carboxamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-hydroxycyclopentane-1-carboxamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-hydroxycyclopentane-1-carboxamide is O=C(CNC(=O)C1(O)CCCC1)N1CCc2ccccc2C1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-hydroxycyclopentane-1-carboxamide?
The InChIKey is ZPUYEIJJIKXGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c20-15(11-18-16(21)17(22)8-3-4-9-17)19-10-7-13-5-1-2-6-14(13)12-19/h1-2,5-6,22H,3-4,7-12H2,(H,18,21).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-hydroxycyclopentane-1-carboxamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-hydroxycyclopentane-1-carboxamide has a molecular weight of 302.37 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-hydroxycyclopentane-1-carboxamide is sourced from PubChem (CID 110922752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).