cyclohex-3-en-1-ylmethyl 3-(4-oxocinnolin-1-yl)propanoate

C18H20N2O3 — CID 134015343

IUPACcyclohex-3-en-1-ylmethyl 3-(4-oxocinnolin-1-yl)propanoate
SMILESO=C(CCn1ncc(=O)c2ccccc21)OCC1CC=CCC1
InChIInChI=1S/C18H20N2O3/c21-17-12-19-20(16-9-5-4-8-15(16)17)11-10-18(22)23-13-14-6-2-1-3-7-14/h1-2,4-5,8-9,12,14H,3,6-7,10-11,13H2
InChIKeyNITHZRCWOCELNA-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.69
Rot. Bonds5

About cyclohex-3-en-1-ylmethyl 3-(4-oxocinnolin-1-yl)propanoate

cyclohex-3-en-1-ylmethyl 3-(4-oxocinnolin-1-yl)propanoate (PubChem CID 134015343) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is cyclohex-3-en-1-ylmethyl 3-(4-oxocinnolin-1-yl)propanoate.

Molecular Properties

Compound Namecyclohex-3-en-1-ylmethyl 3-(4-oxocinnolin-1-yl)propanoate
PubChem CID134015343
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Namecyclohex-3-en-1-ylmethyl 3-(4-oxocinnolin-1-yl)propanoate
SMILESO=C(CCn1ncc(=O)c2ccccc21)OCC1CC=CCC1
InChIInChI=1S/C18H20N2O3/c21-17-12-19-20(16-9-5-4-8-15(16)17)11-10-18(22)23-13-14-6-2-1-3-7-14/h1-2,4-5,8-9,12,14H,3,6-7,10-11,13H2
InChIKeyNITHZRCWOCELNA-UHFFFAOYSA-N
XLogP2.69
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-oxocinnolin-1-yl)propanamide
CID 47123782
(2-anilino-2-oxoethyl) 3-(4-oxocinnolin-1-yl)propanoate
CID 55444031
cyclohex-3-en-1-ylmethyl 3-(4-methylpyrazol-1-yl)propanoate
CID 87044487
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate
CID 55444215
1-[3-[(2S)-2-cyclopentylpyrrolidin-1-yl]-3-oxopropyl]cinnolin-4-one
CID 94637302
1-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxopropyl]cinnolin-4-one
CID 9489683
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate
CID 55444155
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate
CID 55444259
1,3-benzothiazol-2-ylmethyl 3-(4-oxocinnolin-1-yl)propanoate
CID 134015360
1-[3-(4-oxocinnolin-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 126776520
1-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]cinnolin-4-one
CID 120815195
1-[3-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-oxopropyl]cinnolin-4-one
CID 94643325

Frequently Asked Questions

What is the IUPAC name of cyclohex-3-en-1-ylmethyl 3-(4-oxocinnolin-1-yl)propanoate?
The IUPAC name of cyclohex-3-en-1-ylmethyl 3-(4-oxocinnolin-1-yl)propanoate (CID 134015343) is cyclohex-3-en-1-ylmethyl 3-(4-oxocinnolin-1-yl)propanoate.
What is the SMILES notation for cyclohex-3-en-1-ylmethyl 3-(4-oxocinnolin-1-yl)propanoate?
The canonical SMILES for cyclohex-3-en-1-ylmethyl 3-(4-oxocinnolin-1-yl)propanoate is O=C(CCn1ncc(=O)c2ccccc21)OCC1CC=CCC1.
What is the InChIKey of cyclohex-3-en-1-ylmethyl 3-(4-oxocinnolin-1-yl)propanoate?
The InChIKey is NITHZRCWOCELNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c21-17-12-19-20(16-9-5-4-8-15(16)17)11-10-18(22)23-13-14-6-2-1-3-7-14/h1-2,4-5,8-9,12,14H,3,6-7,10-11,13H2.
What are the key properties of cyclohex-3-en-1-ylmethyl 3-(4-oxocinnolin-1-yl)propanoate?
cyclohex-3-en-1-ylmethyl 3-(4-oxocinnolin-1-yl)propanoate has a molecular weight of 312.37 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohex-3-en-1-ylmethyl 3-(4-oxocinnolin-1-yl)propanoate is sourced from PubChem (CID 134015343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).