methyl 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexa-2,3-dienoate

C16H17NO4 — CID 172907278

IUPACmethyl 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexa-2,3-dienoate
SMILESCOC(=O)C=C=CC(C)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C16H17NO4/c1-9(4-3-5-12(18)21-2)17-15(19)13-10-6-7-11(8-10)14(13)16(17)20/h4-7,9-11,13-14H,8H2,1-2H3
InChIKeyNUKLQDMQXGATJJ-UHFFFAOYSA-N
MW287.31 g/mol
LogP1.07
Rot. Bonds3

About methyl 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexa-2,3-dienoate

methyl 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexa-2,3-dienoate (PubChem CID 172907278) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is methyl 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexa-2,3-dienoate.

Molecular Properties

Compound Namemethyl 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexa-2,3-dienoate
PubChem CID172907278
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Namemethyl 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexa-2,3-dienoate
SMILESCOC(=O)C=C=CC(C)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C16H17NO4/c1-9(4-3-5-12(18)21-2)17-15(19)13-10-6-7-11(8-10)14(13)16(17)20/h4-7,9-11,13-14H,8H2,1-2H3
InChIKeyNUKLQDMQXGATJJ-UHFFFAOYSA-N
XLogP1.07
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)penta-2,3-dienoate
CID 139267055
methyl (2S)-2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylbutanoate
CID 6544778
methyl (3S)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylpentanoate
CID 100939490
methyl (2R)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]pentanoate
CID 882003
dimethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanedioate
CID 163895362
(1R,2R,6R,7R)-4-methoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 125180580
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanenitrile
CID 62094621
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
N-(4-chlorophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide
CID 18851892
4-(1-hydroxy-3-methoxypropan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 106187209

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexa-2,3-dienoate?
The IUPAC name of methyl 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexa-2,3-dienoate (CID 172907278) is methyl 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexa-2,3-dienoate.
What is the SMILES notation for methyl 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexa-2,3-dienoate?
The canonical SMILES for methyl 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexa-2,3-dienoate is COC(=O)C=C=CC(C)N1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of methyl 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexa-2,3-dienoate?
The InChIKey is NUKLQDMQXGATJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-9(4-3-5-12(18)21-2)17-15(19)13-10-6-7-11(8-10)14(13)16(17)20/h4-7,9-11,13-14H,8H2,1-2H3.
What are the key properties of methyl 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexa-2,3-dienoate?
methyl 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexa-2,3-dienoate has a molecular weight of 287.31 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexa-2,3-dienoate is sourced from PubChem (CID 172907278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).