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

C16H23N3O — CID 107424157

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methylpyrrolidin-3-yl)amino]ethanone
SMILESCC1(NCC(=O)N2CCc3ccccc3C2)CCNC1
InChIInChI=1S/C16H23N3O/c1-16(7-8-17-12-16)18-10-15(20)19-9-6-13-4-2-3-5-14(13)11-19/h2-5,17-18H,6-12H2,1H3
InChIKeyOQLCNBWOHHMNOU-UHFFFAOYSA-N
MW273.38 g/mol
LogP0.91
Rot. Bonds3

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

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methylpyrrolidin-3-yl)amino]ethanone (PubChem CID 107424157) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methylpyrrolidin-3-yl)amino]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methylpyrrolidin-3-yl)amino]ethanone
PubChem CID107424157
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methylpyrrolidin-3-yl)amino]ethanone
SMILESCC1(NCC(=O)N2CCc3ccccc3C2)CCNC1
InChIInChI=1S/C16H23N3O/c1-16(7-8-17-12-16)18-10-15(20)19-9-6-13-4-2-3-5-14(13)11-19/h2-5,17-18H,6-12H2,1H3
InChIKeyOQLCNBWOHHMNOU-UHFFFAOYSA-N
XLogP0.91
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-hydroxycyclopentane-1-carboxamide
CID 110922752
(2R)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]propanoic acid
CID 83194342
(3-methylpyrrolidin-3-yl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
CID 55164845
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(1-hydroxycyclohexyl)acetamide
CID 111537805
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,2-dimethylpiperidin-1-yl)butane-1,4-dione
CID 134311841
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propane-1,3-dione
CID 108944341
2-(benzhydrylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 8005837
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111733797
3-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one
CID 11492360
2-(cyclopropylmethylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride
CID 71940480
3-(tert-butylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 60851992

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methylpyrrolidin-3-yl)amino]ethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methylpyrrolidin-3-yl)amino]ethanone (CID 107424157) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methylpyrrolidin-3-yl)amino]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methylpyrrolidin-3-yl)amino]ethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methylpyrrolidin-3-yl)amino]ethanone is CC1(NCC(=O)N2CCc3ccccc3C2)CCNC1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methylpyrrolidin-3-yl)amino]ethanone?
The InChIKey is OQLCNBWOHHMNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-16(7-8-17-12-16)18-10-15(20)19-9-6-13-4-2-3-5-14(13)11-19/h2-5,17-18H,6-12H2,1H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methylpyrrolidin-3-yl)amino]ethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methylpyrrolidin-3-yl)amino]ethanone has a molecular weight of 273.38 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 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-[(3-methylpyrrolidin-3-yl)amino]ethanone is sourced from PubChem (CID 107424157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).