[2-(3-chloro-4-methylanilino)-4-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C22H20ClN3O — CID 109172358

IUPAC[2-(3-chloro-4-methylanilino)-4-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCc1ccc(Nc2cc(C(=O)N3CCc4ccccc4C3)ccn2)cc1Cl
InChIInChI=1S/C22H20ClN3O/c1-15-6-7-19(13-20(15)23)25-21-12-17(8-10-24-21)22(27)26-11-9-16-4-2-3-5-18(16)14-26/h2-8,10,12-13H,9,11,14H2,1H3,(H,24,25)
InChIKeyJMLZOHUXYBXVIQ-UHFFFAOYSA-N
MW377.88 g/mol
LogP4.99
Rot. Bonds3

About [2-(3-chloro-4-methylanilino)-4-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[2-(3-chloro-4-methylanilino)-4-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 109172358) has the molecular formula C22H20ClN3O and a molecular weight of 377.88 g/mol. Its IUPAC name is [2-(3-chloro-4-methylanilino)-4-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[2-(3-chloro-4-methylanilino)-4-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID109172358
Molecular FormulaC22H20ClN3O
Molecular Weight377.88 g/mol
Exact Mass377.13
IUPAC Name[2-(3-chloro-4-methylanilino)-4-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCc1ccc(Nc2cc(C(=O)N3CCc4ccccc4C3)ccn2)cc1Cl
InChIInChI=1S/C22H20ClN3O/c1-15-6-7-19(13-20(15)23)25-21-12-17(8-10-24-21)22(27)26-11-9-16-4-2-3-5-18(16)14-26/h2-8,10,12-13H,9,11,14H2,1H3,(H,24,25)
InChIKeyJMLZOHUXYBXVIQ-UHFFFAOYSA-N
XLogP4.99
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.88
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-(3-chloro-4-methylanilino)-4-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone with MolForge

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Related Compounds

3,4-dihydro-1H-isoquinolin-2-yl-[2-(3-methoxyanilino)-4-pyridinyl]methanone
CID 109172363
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2,6-dimethylphenyl)pyridine-2-carboxamide
CID 109087857
3,4-dihydro-1H-isoquinolin-2-yl-[6-(3,5-dimethylanilino)-3-pyridinyl]methanone
CID 109158434
[6-(4-chloroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109350790
3,4-dihydro-1H-isoquinolin-2-yl-[4-[(5-methyl-1,2-oxazol-3-yl)amino]-2-pyridinyl]methanone
CID 109213841
N-(3-chloro-4-methylphenyl)-2-(3-fluoroanilino)pyridine-4-carboxamide
CID 109177698
[5-(3-chloro-4-methoxyanilino)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109236077
[6-(3,4-difluoroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109350839
azepan-1-yl-[2-(3-bromo-4-methylanilino)-4-pyridinyl]methanone
CID 109176020
[2-(4-chloroanilino)pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109259676
2-(3-chloro-4-methylanilino)-N-(pyridin-4-ylmethyl)pyridine-4-carboxamide
CID 109172025
3,4-dihydro-1H-isoquinolin-2-yl-[4-(2,4-dimethylanilino)-2-pyridinyl]methanone
CID 109213782

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methylanilino)-4-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [2-(3-chloro-4-methylanilino)-4-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 109172358) is [2-(3-chloro-4-methylanilino)-4-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [2-(3-chloro-4-methylanilino)-4-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [2-(3-chloro-4-methylanilino)-4-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is Cc1ccc(Nc2cc(C(=O)N3CCc4ccccc4C3)ccn2)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methylanilino)-4-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is JMLZOHUXYBXVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O/c1-15-6-7-19(13-20(15)23)25-21-12-17(8-10-24-21)22(27)26-11-9-16-4-2-3-5-18(16)14-26/h2-8,10,12-13H,9,11,14H2,1H3,(H,24,25).
What are the key properties of [2-(3-chloro-4-methylanilino)-4-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[2-(3-chloro-4-methylanilino)-4-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 377.88 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methylanilino)-4-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 109172358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).