3,4-dihydro-1H-isoquinolin-2-yl-[6-(2,5-dimethylanilino)-3-pyridinyl]methanone

C23H23N3O — CID 109158432

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[6-(2,5-dimethylanilino)-3-pyridinyl]methanone
SMILESCc1ccc(C)c(Nc2ccc(C(=O)N3CCc4ccccc4C3)cn2)c1
InChIInChI=1S/C23H23N3O/c1-16-7-8-17(2)21(13-16)25-22-10-9-19(14-24-22)23(27)26-12-11-18-5-3-4-6-20(18)15-26/h3-10,13-14H,11-12,15H2,1-2H3,(H,24,25)
InChIKeyMXSHRAUSJDDEAN-UHFFFAOYSA-N
MW357.46 g/mol
LogP4.64
Rot. Bonds3

About 3,4-dihydro-1H-isoquinolin-2-yl-[6-(2,5-dimethylanilino)-3-pyridinyl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[6-(2,5-dimethylanilino)-3-pyridinyl]methanone (PubChem CID 109158432) has the molecular formula C23H23N3O and a molecular weight of 357.46 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[6-(2,5-dimethylanilino)-3-pyridinyl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[6-(2,5-dimethylanilino)-3-pyridinyl]methanone
PubChem CID109158432
Molecular FormulaC23H23N3O
Molecular Weight357.46 g/mol
Exact Mass357.18
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[6-(2,5-dimethylanilino)-3-pyridinyl]methanone
SMILESCc1ccc(C)c(Nc2ccc(C(=O)N3CCc4ccccc4C3)cn2)c1
InChIInChI=1S/C23H23N3O/c1-16-7-8-17(2)21(13-16)25-22-10-9-19(14-24-22)23(27)26-12-11-18-5-3-4-6-20(18)15-26/h3-10,13-14H,11-12,15H2,1-2H3,(H,24,25)
InChIKeyMXSHRAUSJDDEAN-UHFFFAOYSA-N
XLogP4.64
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dihydro-1H-isoquinolin-2-yl-[6-(3,5-dimethylanilino)-3-pyridinyl]methanone
CID 109158434
3,4-dihydro-1H-isoquinolin-2-yl-[6-(2,4-dimethoxyanilino)-3-pyridinyl]methanone
CID 109158459
3,4-dihydro-1H-isoquinolin-2-yl-[2-(2,5-dimethylanilino)pyrimidin-4-yl]methanone
CID 109308122
5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-2-carboxylic acid
CID 43414633
3,4-dihydro-1H-isoquinolin-2-yl-[6-(N-ethyl-3-methylanilino)-3-pyridinyl]methanone
CID 109158481
3,4-dihydro-1H-isoquinolin-2-yl-[2-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-5-yl]methanone
CID 109259727
[6-(5-chloro-2-methylanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109350792
3,4-dihydro-1H-isoquinolin-2-yl-(4-hydrazinyl-3-methylphenyl)methanone
CID 63211568
3,4-dihydro-1H-isoquinolin-2-yl-[5-(3,5-dimethylanilino)pyrazin-2-yl]methanone
CID 109284060
3,4-dihydro-1H-isoquinolin-2-yl-[4-(2,4-dimethylanilino)-2-pyridinyl]methanone
CID 109213782
3,4-dihydro-1H-isoquinolin-2-yl-[2-(2-ethylanilino)pyrimidin-5-yl]methanone
CID 109259661
[2-(3-chloro-4-methylanilino)-4-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109172358

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[6-(2,5-dimethylanilino)-3-pyridinyl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[6-(2,5-dimethylanilino)-3-pyridinyl]methanone (CID 109158432) is 3,4-dihydro-1H-isoquinolin-2-yl-[6-(2,5-dimethylanilino)-3-pyridinyl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[6-(2,5-dimethylanilino)-3-pyridinyl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[6-(2,5-dimethylanilino)-3-pyridinyl]methanone is Cc1ccc(C)c(Nc2ccc(C(=O)N3CCc4ccccc4C3)cn2)c1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[6-(2,5-dimethylanilino)-3-pyridinyl]methanone?
The InChIKey is MXSHRAUSJDDEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O/c1-16-7-8-17(2)21(13-16)25-22-10-9-19(14-24-22)23(27)26-12-11-18-5-3-4-6-20(18)15-26/h3-10,13-14H,11-12,15H2,1-2H3,(H,24,25).
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[6-(2,5-dimethylanilino)-3-pyridinyl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[6-(2,5-dimethylanilino)-3-pyridinyl]methanone has a molecular weight of 357.46 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[6-(2,5-dimethylanilino)-3-pyridinyl]methanone is sourced from PubChem (CID 109158432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).