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

C22H20ClN3O2 — CID 109236077

IUPAC[5-(3-chloro-4-methoxyanilino)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCOc1ccc(Nc2cncc(C(=O)N3CCc4ccccc4C3)c2)cc1Cl
InChIInChI=1S/C22H20ClN3O2/c1-28-21-7-6-18(11-20(21)23)25-19-10-17(12-24-13-19)22(27)26-9-8-15-4-2-3-5-16(15)14-26/h2-7,10-13,25H,8-9,14H2,1H3
InChIKeyBQJIJIAGPOKRBY-UHFFFAOYSA-N
MW393.87 g/mol
LogP4.69
Rot. Bonds4

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

[5-(3-chloro-4-methoxyanilino)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 109236077) has the molecular formula C22H20ClN3O2 and a molecular weight of 393.87 g/mol. Its IUPAC name is [5-(3-chloro-4-methoxyanilino)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[5-(3-chloro-4-methoxyanilino)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID109236077
Molecular FormulaC22H20ClN3O2
Molecular Weight393.87 g/mol
Exact Mass393.12
IUPAC Name[5-(3-chloro-4-methoxyanilino)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCOc1ccc(Nc2cncc(C(=O)N3CCc4ccccc4C3)c2)cc1Cl
InChIInChI=1S/C22H20ClN3O2/c1-28-21-7-6-18(11-20(21)23)25-19-10-17(12-24-13-19)22(27)26-9-8-15-4-2-3-5-16(15)14-26/h2-7,10-13,25H,8-9,14H2,1H3
InChIKeyBQJIJIAGPOKRBY-UHFFFAOYSA-N
XLogP4.69
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [5-(3-chloro-4-methoxyanilino)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone with MolForge

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Related Compounds

[5-(2,6-difluoroanilino)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109236119
[5-(3-chloro-4-methylanilino)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109225614
[5-(3,4-dichloroanilino)-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109230218
3,4-dihydro-1H-isoquinolin-2-yl-[4-(3,4-dimethoxyanilino)-2-pyridinyl]methanone
CID 109213815
3,4-dihydro-1H-isoquinolin-2-yl-[5-[2-(trifluoromethyl)anilino]-3-pyridinyl]methanone
CID 109236090
[2-(3-chloro-4-methylanilino)-4-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109172358
3,4-dihydro-1H-isoquinolin-2-yl-[5-(quinolin-8-ylamino)-3-pyridinyl]methanone
CID 109236105
[5-(3,4-dichloroanilino)-3-pyridinyl]-piperidin-1-ylmethanone
CID 109226426
N-(3-chloro-4-methoxyphenyl)-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
CID 109102940
N-(4-acetylphenyl)-5-(3-chloro-4-methoxyanilino)pyridine-3-carboxamide
CID 109245028
N-(3-chloro-4-methoxyphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 2545808
3,4-dihydro-1H-isoquinolin-2-yl-(5-piperidin-1-yl-3-pyridinyl)methanone
CID 109226477

Frequently Asked Questions

What is the IUPAC name of [5-(3-chloro-4-methoxyanilino)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [5-(3-chloro-4-methoxyanilino)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 109236077) is [5-(3-chloro-4-methoxyanilino)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [5-(3-chloro-4-methoxyanilino)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [5-(3-chloro-4-methoxyanilino)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is COc1ccc(Nc2cncc(C(=O)N3CCc4ccccc4C3)c2)cc1Cl.
What is the InChIKey of [5-(3-chloro-4-methoxyanilino)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is BQJIJIAGPOKRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2/c1-28-21-7-6-18(11-20(21)23)25-19-10-17(12-24-13-19)22(27)26-9-8-15-4-2-3-5-16(15)14-26/h2-7,10-13,25H,8-9,14H2,1H3.
What are the key properties of [5-(3-chloro-4-methoxyanilino)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[5-(3-chloro-4-methoxyanilino)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 393.87 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-chloro-4-methoxyanilino)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 109236077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).