3-(6-methyl-1,3-dimethylidenebenzo[de]isoquinolin-2-yl)-6-methylidenepiperidin-2-one

C21H20N2O — CID 171106473

IUPAC3-(6-methyl-1,3-dimethylidenebenzo[de]isoquinolin-2-yl)-6-methylidenepiperidin-2-one
SMILESC=C1CCC(N2C(=C)c3cccc4c(C)ccc(c34)C2=C)C(=O)N1
InChIInChI=1S/C21H20N2O/c1-12-8-10-18-15(4)23(19-11-9-13(2)22-21(19)24)14(3)17-7-5-6-16(12)20(17)18/h5-8,10,19H,2-4,9,11H2,1H3,(H,22,24)
InChIKeyNRURTJMQEWEFTK-UHFFFAOYSA-N
MW316.40 g/mol
LogP4.20
Rot. Bonds1

About 3-(6-methyl-1,3-dimethylidenebenzo[de]isoquinolin-2-yl)-6-methylidenepiperidin-2-one

3-(6-methyl-1,3-dimethylidenebenzo[de]isoquinolin-2-yl)-6-methylidenepiperidin-2-one (PubChem CID 171106473) has the molecular formula C21H20N2O and a molecular weight of 316.40 g/mol. Its IUPAC name is 3-(6-methyl-1,3-dimethylidenebenzo[de]isoquinolin-2-yl)-6-methylidenepiperidin-2-one.

Molecular Properties

Compound Name3-(6-methyl-1,3-dimethylidenebenzo[de]isoquinolin-2-yl)-6-methylidenepiperidin-2-one
PubChem CID171106473
Molecular FormulaC21H20N2O
Molecular Weight316.40 g/mol
Exact Mass316.16
IUPAC Name3-(6-methyl-1,3-dimethylidenebenzo[de]isoquinolin-2-yl)-6-methylidenepiperidin-2-one
SMILESC=C1CCC(N2C(=C)c3cccc4c(C)ccc(c34)C2=C)C(=O)N1
InChIInChI=1S/C21H20N2O/c1-12-8-10-18-15(4)23(19-11-9-13(2)22-21(19)24)14(3)17-7-5-6-16(12)20(17)18/h5-8,10,19H,2-4,9,11H2,1H3,(H,22,24)
InChIKeyNRURTJMQEWEFTK-UHFFFAOYSA-N
XLogP4.20
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(6-methyl-1,3-dimethylidenebenzo[de]isoquinolin-2-yl)-6-methylidenepiperidin-2-one with MolForge

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Related Compounds

4-methyl-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
CID 145202026
5-chloro-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one
CID 174167936
5-bromo-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one
CID 174167920
5-(aminomethyl)-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one
CID 174167904
[1-methylidene-2-(6-methylidene-2-oxopiperidin-3-yl)-3-oxoisoindol-4-yl]methylcarbamic acid
CID 89387907
5-hydroxy-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
CID 142596962
4-(azetidin-1-yl)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
CID 177002953
3-(4-tert-butyl-3-methylindol-1-yl)-6-methylidenepiperidin-2-one
CID 170129226
1-cyclohexylpyrrole-2,5-dione;3-methylfluoranthene
CID 24939025
(5Z)-5-(dimethylaminomethylidene)-4-ethenyl-2-(6-methylidene-2-oxopiperidin-3-yl)isoquinoline-1,3-dione
CID 176967648
3-(1,3-dihydroisoindol-2-yl)-6-methylidenepiperidin-2-one
CID 170009468
5-amino-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
CID 118527125

Frequently Asked Questions

What is the IUPAC name of 3-(6-methyl-1,3-dimethylidenebenzo[de]isoquinolin-2-yl)-6-methylidenepiperidin-2-one?
The IUPAC name of 3-(6-methyl-1,3-dimethylidenebenzo[de]isoquinolin-2-yl)-6-methylidenepiperidin-2-one (CID 171106473) is 3-(6-methyl-1,3-dimethylidenebenzo[de]isoquinolin-2-yl)-6-methylidenepiperidin-2-one.
What is the SMILES notation for 3-(6-methyl-1,3-dimethylidenebenzo[de]isoquinolin-2-yl)-6-methylidenepiperidin-2-one?
The canonical SMILES for 3-(6-methyl-1,3-dimethylidenebenzo[de]isoquinolin-2-yl)-6-methylidenepiperidin-2-one is C=C1CCC(N2C(=C)c3cccc4c(C)ccc(c34)C2=C)C(=O)N1.
What is the InChIKey of 3-(6-methyl-1,3-dimethylidenebenzo[de]isoquinolin-2-yl)-6-methylidenepiperidin-2-one?
The InChIKey is NRURTJMQEWEFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O/c1-12-8-10-18-15(4)23(19-11-9-13(2)22-21(19)24)14(3)17-7-5-6-16(12)20(17)18/h5-8,10,19H,2-4,9,11H2,1H3,(H,22,24).
What are the key properties of 3-(6-methyl-1,3-dimethylidenebenzo[de]isoquinolin-2-yl)-6-methylidenepiperidin-2-one?
3-(6-methyl-1,3-dimethylidenebenzo[de]isoquinolin-2-yl)-6-methylidenepiperidin-2-one has a molecular weight of 316.40 g/mol, XLogP of 4.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-1,3-dimethylidenebenzo[de]isoquinolin-2-yl)-6-methylidenepiperidin-2-one is sourced from PubChem (CID 171106473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).