1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone

C17H24N2O2 — CID 102788385

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone
SMILESCC1CCN(CC(=O)N2CCc3ccccc3C2)C1CO
InChIInChI=1S/C17H24N2O2/c1-13-6-8-18(16(13)12-20)11-17(21)19-9-7-14-4-2-3-5-15(14)10-19/h2-5,13,16,20H,6-12H2,1H3
InChIKeyPLXMDBSRADGFQP-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.27
Rot. Bonds3

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

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone (PubChem CID 102788385) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone
PubChem CID102788385
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone
SMILESCC1CCN(CC(=O)N2CCc3ccccc3C2)C1CO
InChIInChI=1S/C17H24N2O2/c1-13-6-8-18(16(13)12-20)11-17(21)19-9-7-14-4-2-3-5-15(14)10-19/h2-5,13,16,20H,6-12H2,1H3
InChIKeyPLXMDBSRADGFQP-UHFFFAOYSA-N
XLogP1.27
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone with MolForge

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-piperidin-4-yloxyethanone
CID 63876701
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylpiperidin-1-yl)ethanone
CID 109000068
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 111113728
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 111106760
2-(4-aminopiperidin-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 43556488
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
2-[(3S)-3-aminopyrrolidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 81491436
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(2-methoxyphenyl)piperazin-1-yl]ethanone;hydrochloride
CID 120753855
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 46615044
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpiperidin-4-yl)oxyethanone;fluorobenzene
CID 155741816
2-(cyclopropylmethylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride
CID 71940480

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone (CID 102788385) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone is CC1CCN(CC(=O)N2CCc3ccccc3C2)C1CO.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone?
The InChIKey is PLXMDBSRADGFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-13-6-8-18(16(13)12-20)11-17(21)19-9-7-14-4-2-3-5-15(14)10-19/h2-5,13,16,20H,6-12H2,1H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone has a molecular weight of 288.39 g/mol, XLogP of 1.27, 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-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 102788385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).