4-(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C18H24N2O4 — CID 18851905

IUPAC4-(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC(C)C(C(=O)N1CCOCC1)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C18H24N2O4/c1-10(2)15(18(23)19-5-7-24-8-6-19)20-16(21)13-11-3-4-12(9-11)14(13)17(20)22/h3-4,10-15H,5-9H2,1-2H3
InChIKeyUMQICQUQXRLQQU-UHFFFAOYSA-N
MW332.40 g/mol
LogP0.68
Rot. Bonds3

About 4-(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 18851905) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is 4-(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID18851905
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name4-(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC(C)C(C(=O)N1CCOCC1)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C18H24N2O4/c1-10(2)15(18(23)19-5-7-24-8-6-19)20-16(21)13-11-3-4-12(9-11)14(13)17(20)22/h3-4,10-15H,5-9H2,1-2H3
InChIKeyUMQICQUQXRLQQU-UHFFFAOYSA-N
XLogP0.68
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,6R,7S)-4-[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99796157
(1R,2S,6S,7S)-4-[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6549350
(1R,2S,6S,7R,8S,10R)-4-[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99721774
4-(1-oxo-1-piperidin-1-ylpropan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 18851895
methyl (3S)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylpentanoate
CID 100939490
2-[(2R,3R)-1-[10-[(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]-3-methyl-1-oxopentan-2-yl]isoindole-1,3-dione
CID 7073947
(1R,2S,6S,7S)-4-(2-morpholin-4-ylethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6559550
(2S)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3,3-dimethylbutanoic acid
CID 132581960
4-(4-methylpent-1-yn-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 114202189
5-methylidene-4-propan-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 121431618
4-(3-methylbut-3-en-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 67741005
(2S)-2-hydroxy-3-methyl-1-morpholin-4-ylbutan-1-one
CID 69460030

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 18851905) is 4-(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CC(C)C(C(=O)N1CCOCC1)N1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 4-(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is UMQICQUQXRLQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-10(2)15(18(23)19-5-7-24-8-6-19)20-16(21)13-11-3-4-12(9-11)14(13)17(20)22/h3-4,10-15H,5-9H2,1-2H3.
What are the key properties of 4-(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 332.40 g/mol, XLogP of 0.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 18851905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).