[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxycyclopentyl] acetate

C16H21NO3 — CID 168859659

IUPAC[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxycyclopentyl] acetate
SMILESCC(=O)OC1CC(O)CC1N1CCc2ccccc2C1
InChIInChI=1S/C16H21NO3/c1-11(18)20-16-9-14(19)8-15(16)17-7-6-12-4-2-3-5-13(12)10-17/h2-5,14-16,19H,6-10H2,1H3
InChIKeyQQCNMDQGZTYVPQ-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.50
Rot. Bonds2

About [2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxycyclopentyl] acetate

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxycyclopentyl] acetate (PubChem CID 168859659) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxycyclopentyl] acetate.

Molecular Properties

Compound Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxycyclopentyl] acetate
PubChem CID168859659
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxycyclopentyl] acetate
SMILESCC(=O)OC1CC(O)CC1N1CCc2ccccc2C1
InChIInChI=1S/C16H21NO3/c1-11(18)20-16-9-14(19)8-15(16)17-7-6-12-4-2-3-5-13(12)10-17/h2-5,14-16,19H,6-10H2,1H3
InChIKeyQQCNMDQGZTYVPQ-UHFFFAOYSA-N
XLogP1.50
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxycyclopentyl] acetate with MolForge

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Related Compounds

tert-butyl N-[(1S,4S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxycyclopentyl]carbamate
CID 163807707
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]ethanone
CID 119103450
2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylcyclohexane-1-carboxylic acid
CID 63067210
(1S,2S,4R)-4-amino-2-(3,4-dihydro-1H-isoquinolin-2-yl)cyclopentan-1-ol
CID 163856851
(2S)-4-amino-2-(3,4-dihydro-1H-isoquinolin-2-yl)cyclopentan-1-ol
CID 165046428
methyl acetate;2-methyl-3,4-dihydro-1H-isoquinoline
CID 91290502
(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,1-dioxothiolan-3-ol
CID 98754195
tert-butyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidine-1-carboxylate
CID 67537517
tert-butyl (4R,5R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyazepane-1-carboxylate
CID 168859638
2-(3,4-dihydro-1H-isoquinolin-2-yl)cycloheptane-1-carboxylic acid
CID 63067209
(1-methylidene-3,4-dihydro-2H-naphthalen-2-yl) acetate
CID 100962209
1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 19375487

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxycyclopentyl] acetate?
The IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxycyclopentyl] acetate (CID 168859659) is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxycyclopentyl] acetate.
What is the SMILES notation for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxycyclopentyl] acetate?
The canonical SMILES for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxycyclopentyl] acetate is CC(=O)OC1CC(O)CC1N1CCc2ccccc2C1.
What is the InChIKey of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxycyclopentyl] acetate?
The InChIKey is QQCNMDQGZTYVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-11(18)20-16-9-14(19)8-15(16)17-7-6-12-4-2-3-5-13(12)10-17/h2-5,14-16,19H,6-10H2,1H3.
What are the key properties of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxycyclopentyl] acetate?
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxycyclopentyl] acetate has a molecular weight of 275.35 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxycyclopentyl] acetate is sourced from PubChem (CID 168859659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).