1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyridin-2-ylmethylamino)propan-1-one

C18H21N3O — CID 109023313

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyridin-2-ylmethylamino)propan-1-one
SMILESO=C(CCNCc1ccccn1)N1CCc2ccccc2C1
InChIInChI=1S/C18H21N3O/c22-18(8-11-19-13-17-7-3-4-10-20-17)21-12-9-15-5-1-2-6-16(15)14-21/h1-7,10,19H,8-9,11-14H2
InChIKeyTVLNDLZGFQBMHV-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.15
Rot. Bonds5

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyridin-2-ylmethylamino)propan-1-one

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyridin-2-ylmethylamino)propan-1-one (PubChem CID 109023313) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyridin-2-ylmethylamino)propan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyridin-2-ylmethylamino)propan-1-one
PubChem CID109023313
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyridin-2-ylmethylamino)propan-1-one
SMILESO=C(CCNCc1ccccn1)N1CCc2ccccc2C1
InChIInChI=1S/C18H21N3O/c22-18(8-11-19-13-17-7-3-4-10-20-17)21-12-9-15-5-1-2-6-16(15)14-21/h1-7,10,19H,8-9,11-14H2
InChIKeyTVLNDLZGFQBMHV-UHFFFAOYSA-N
XLogP2.15
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(pyridin-2-ylmethylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 28654758
2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-(pyridin-2-ylmethyl)acetamide
CID 108518342
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-methylphenyl)methylamino]propan-1-one
CID 109019258
1-(4-methylpiperidin-1-yl)-3-(pyridin-2-ylmethylamino)propan-1-one
CID 109014316
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-fluorophenyl)methylamino]propan-1-one
CID 109021171
1-(3,4-dihydro-2H-quinolin-1-yl)-3-(pyridin-2-ylmethylamino)propan-1-one
CID 109023365
1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(pyridin-2-ylmethyl)cyclopropane-1-carboxamide
CID 108976620
2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(pyridin-2-ylmethyl)cyclopropane-1-carboxamide
CID 109136864
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(dimethylamino)ethylamino]propan-1-one
CID 109016367
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111828401
3-(tert-butylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 60851992
3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]propanoic acid
CID 43466454

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyridin-2-ylmethylamino)propan-1-one?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyridin-2-ylmethylamino)propan-1-one (CID 109023313) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyridin-2-ylmethylamino)propan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyridin-2-ylmethylamino)propan-1-one?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyridin-2-ylmethylamino)propan-1-one is O=C(CCNCc1ccccn1)N1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyridin-2-ylmethylamino)propan-1-one?
The InChIKey is TVLNDLZGFQBMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O/c22-18(8-11-19-13-17-7-3-4-10-20-17)21-12-9-15-5-1-2-6-16(15)14-21/h1-7,10,19H,8-9,11-14H2.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyridin-2-ylmethylamino)propan-1-one?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyridin-2-ylmethylamino)propan-1-one has a molecular weight of 295.39 g/mol, XLogP of 2.15, 5 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)-3-(pyridin-2-ylmethylamino)propan-1-one is sourced from PubChem (CID 109023313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).