3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-methylcyclobut-3-ene-1,2-dione

C21H18Cl2N2O2 — CID 143202425

IUPAC3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-methylcyclobut-3-ene-1,2-dione
SMILESCc1c(Nc2ccc(C3CN(C)Cc4c(Cl)cc(Cl)cc43)cc2)c(=O)c1=O
InChIInChI=1S/C21H18Cl2N2O2/c1-11-19(21(27)20(11)26)24-14-5-3-12(4-6-14)16-9-25(2)10-17-15(16)7-13(22)8-18(17)23/h3-8,16,24H,9-10H2,1-2H3
InChIKeySDNDSARASYEKCX-UHFFFAOYSA-N
MW401.29 g/mol
LogP4.22
Rot. Bonds3

About 3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-methylcyclobut-3-ene-1,2-dione

3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-methylcyclobut-3-ene-1,2-dione (PubChem CID 143202425) has the molecular formula C21H18Cl2N2O2 and a molecular weight of 401.29 g/mol. Its IUPAC name is 3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-methylcyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-methylcyclobut-3-ene-1,2-dione
PubChem CID143202425
Molecular FormulaC21H18Cl2N2O2
Molecular Weight401.29 g/mol
Exact Mass400.07
IUPAC Name3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-methylcyclobut-3-ene-1,2-dione
SMILESCc1c(Nc2ccc(C3CN(C)Cc4c(Cl)cc(Cl)cc43)cc2)c(=O)c1=O
InChIInChI=1S/C21H18Cl2N2O2/c1-11-19(21(27)20(11)26)24-14-5-3-12(4-6-14)16-9-25(2)10-17-15(16)7-13(22)8-18(17)23/h3-8,16,24H,9-10H2,1-2H3
InChIKeySDNDSARASYEKCX-UHFFFAOYSA-N
XLogP4.22
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.29
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-[2-(dimethylamino)ethylamino]cyclobut-3-ene-1,2-dione
CID 11691369
3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-(ethylamino)cyclobut-3-ene-1,2-dione
CID 11604385
N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-(methylamino)acetamide
CID 10215836
4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-(dimethylaminosulfamoyl)aniline
CID 68886429
N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanesulfonamide;iodomethane
CID 158219395
N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-dimethylpropanamide
CID 10178516
6,8-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline;dihydrochloride
CID 172804184
6,8-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline;ethane
CID 142248458
4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonyl chloride;hydrochloride
CID 135207528
1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]cyclopropane-1-carboxamide
CID 159674949
4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-methylsulfanylbenzenesulfonamide
CID 138593305
3-[[4-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]carbamoylamino]propanoic acid
CID 135244923

Frequently Asked Questions

What is the IUPAC name of 3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-methylcyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-methylcyclobut-3-ene-1,2-dione (CID 143202425) is 3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-methylcyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-methylcyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-methylcyclobut-3-ene-1,2-dione is Cc1c(Nc2ccc(C3CN(C)Cc4c(Cl)cc(Cl)cc43)cc2)c(=O)c1=O.
What is the InChIKey of 3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-methylcyclobut-3-ene-1,2-dione?
The InChIKey is SDNDSARASYEKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2O2/c1-11-19(21(27)20(11)26)24-14-5-3-12(4-6-14)16-9-25(2)10-17-15(16)7-13(22)8-18(17)23/h3-8,16,24H,9-10H2,1-2H3.
What are the key properties of 3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-methylcyclobut-3-ene-1,2-dione?
3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-methylcyclobut-3-ene-1,2-dione has a molecular weight of 401.29 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-methylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 143202425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).