(5Z)-5-(dimethylaminomethylidene)-4-ethenyl-2-(6-methylidene-2-oxopiperidin-3-yl)isoquinoline-1,3-dione

C20H21N3O3 — CID 176967648

IUPAC(5Z)-5-(dimethylaminomethylidene)-4-ethenyl-2-(6-methylidene-2-oxopiperidin-3-yl)isoquinoline-1,3-dione
SMILESC=CC1=c2c(ccc/c2=C/N(C)C)C(=O)N(C2CCC(=C)NC2=O)C1=O
InChIInChI=1S/C20H21N3O3/c1-5-14-17-13(11-22(3)4)7-6-8-15(17)20(26)23(19(14)25)16-10-9-12(2)21-18(16)24/h5-8,11,16H,1-2,9-10H2,3-4H3,(H,21,24)/b13-11-
InChIKeyNTAIIUCADAUEQT-QBFSEMIESA-N
MW351.41 g/mol
LogP0.10
Rot. Bonds3

About (5Z)-5-(dimethylaminomethylidene)-4-ethenyl-2-(6-methylidene-2-oxopiperidin-3-yl)isoquinoline-1,3-dione

(5Z)-5-(dimethylaminomethylidene)-4-ethenyl-2-(6-methylidene-2-oxopiperidin-3-yl)isoquinoline-1,3-dione (PubChem CID 176967648) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is (5Z)-5-(dimethylaminomethylidene)-4-ethenyl-2-(6-methylidene-2-oxopiperidin-3-yl)isoquinoline-1,3-dione.

Molecular Properties

Compound Name(5Z)-5-(dimethylaminomethylidene)-4-ethenyl-2-(6-methylidene-2-oxopiperidin-3-yl)isoquinoline-1,3-dione
PubChem CID176967648
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name(5Z)-5-(dimethylaminomethylidene)-4-ethenyl-2-(6-methylidene-2-oxopiperidin-3-yl)isoquinoline-1,3-dione
SMILESC=CC1=c2c(ccc/c2=C/N(C)C)C(=O)N(C2CCC(=C)NC2=O)C1=O
InChIInChI=1S/C20H21N3O3/c1-5-14-17-13(11-22(3)4)7-6-8-15(17)20(26)23(19(14)25)16-10-9-12(2)21-18(16)24/h5-8,11,16H,1-2,9-10H2,3-4H3,(H,21,24)/b13-11-
InChIKeyNTAIIUCADAUEQT-QBFSEMIESA-N
XLogP0.10
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
CID 145202026
4-(azetidin-1-yl)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
CID 177002953
3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanal
CID 145256106
2-(6-methylidene-2-sulfanylidenepiperidin-3-yl)isoindole-1,3-dione
CID 88912228
3-(6-methyl-1,3-dimethylidenebenzo[de]isoquinolin-2-yl)-6-methylidenepiperidin-2-one
CID 171106473
3-(3-ethenyl-1-oxo-4-propan-2-ylideneisoindol-2-yl)piperidine-2,6-dione
CID 155710587
5-hydroxy-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
CID 142596962
5-amino-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
CID 118527125
(3E,4E)-3,4-di(ethylidene)-1-[(3R)-6-methylidene-2-oxopiperidin-3-yl]pyrrolidine-2,5-dione;ethane
CID 163267583
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;ethane
CID 91469620
5-(4-aminopiperazin-1-yl)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
CID 146420442
2-(2,6-dioxo(115N)azinan-3-yl)isoindole-1,3-dione
CID 46898665

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(dimethylaminomethylidene)-4-ethenyl-2-(6-methylidene-2-oxopiperidin-3-yl)isoquinoline-1,3-dione?
The IUPAC name of (5Z)-5-(dimethylaminomethylidene)-4-ethenyl-2-(6-methylidene-2-oxopiperidin-3-yl)isoquinoline-1,3-dione (CID 176967648) is (5Z)-5-(dimethylaminomethylidene)-4-ethenyl-2-(6-methylidene-2-oxopiperidin-3-yl)isoquinoline-1,3-dione.
What is the SMILES notation for (5Z)-5-(dimethylaminomethylidene)-4-ethenyl-2-(6-methylidene-2-oxopiperidin-3-yl)isoquinoline-1,3-dione?
The canonical SMILES for (5Z)-5-(dimethylaminomethylidene)-4-ethenyl-2-(6-methylidene-2-oxopiperidin-3-yl)isoquinoline-1,3-dione is C=CC1=c2c(ccc/c2=C/N(C)C)C(=O)N(C2CCC(=C)NC2=O)C1=O.
What is the InChIKey of (5Z)-5-(dimethylaminomethylidene)-4-ethenyl-2-(6-methylidene-2-oxopiperidin-3-yl)isoquinoline-1,3-dione?
The InChIKey is NTAIIUCADAUEQT-QBFSEMIESA-N. The full InChI is InChI=1S/C20H21N3O3/c1-5-14-17-13(11-22(3)4)7-6-8-15(17)20(26)23(19(14)25)16-10-9-12(2)21-18(16)24/h5-8,11,16H,1-2,9-10H2,3-4H3,(H,21,24)/b13-11-.
What are the key properties of (5Z)-5-(dimethylaminomethylidene)-4-ethenyl-2-(6-methylidene-2-oxopiperidin-3-yl)isoquinoline-1,3-dione?
(5Z)-5-(dimethylaminomethylidene)-4-ethenyl-2-(6-methylidene-2-oxopiperidin-3-yl)isoquinoline-1,3-dione has a molecular weight of 351.41 g/mol, XLogP of 0.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(dimethylaminomethylidene)-4-ethenyl-2-(6-methylidene-2-oxopiperidin-3-yl)isoquinoline-1,3-dione is sourced from PubChem (CID 176967648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).