1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone

C18H26N2O2 — CID 111113728

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
SMILESCC(O)C1CCN(CC(=O)N2CCc3ccccc3C2)CC1
InChIInChI=1S/C18H26N2O2/c1-14(21)15-6-9-19(10-7-15)13-18(22)20-11-8-16-4-2-3-5-17(16)12-20/h2-5,14-15,21H,6-13H2,1H3
InChIKeyASJAMFVKVRCVBL-UHFFFAOYSA-N
MW302.42 g/mol
LogP1.66
Rot. Bonds3

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone (PubChem CID 111113728) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
PubChem CID111113728
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
SMILESCC(O)C1CCN(CC(=O)N2CCc3ccccc3C2)CC1
InChIInChI=1S/C18H26N2O2/c1-14(21)15-6-9-19(10-7-15)13-18(22)20-11-8-16-4-2-3-5-17(16)12-20/h2-5,14-15,21H,6-13H2,1H3
InChIKeyASJAMFVKVRCVBL-UHFFFAOYSA-N
XLogP1.66
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]ethanone
CID 95610855
2-(4-aminopiperidin-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 43556488
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 111106760
2-[(3S)-3-aminopyrrolidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 81491436
(2R)-N-cyclopropyl-2-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazin-1-yl]propanamide
CID 35913843
2-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 30957291
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylpiperidin-1-yl)ethanone
CID 109000068
(2R)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]propanoic acid
CID 83194342
2-[4-(cyclopropylmethylamino)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride
CID 119926362
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
2-[[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 21077957
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119918451

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone (CID 111113728) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone is CC(O)C1CCN(CC(=O)N2CCc3ccccc3C2)CC1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone?
The InChIKey is ASJAMFVKVRCVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-14(21)15-6-9-19(10-7-15)13-18(22)20-11-8-16-4-2-3-5-17(16)12-20/h2-5,14-15,21H,6-13H2,1H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone has a molecular weight of 302.42 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 111113728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).