heptyl 3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

C20H32N2O4 — CID 118087757

IUPACheptyl 3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCCCCCCOC(=O)C1C2C=CC(O2)C1C(=O)N1CCN(C)CC1
InChIInChI=1S/C20H32N2O4/c1-3-4-5-6-7-14-25-20(24)18-16-9-8-15(26-16)17(18)19(23)22-12-10-21(2)11-13-22/h8-9,15-18H,3-7,10-14H2,1-2H3
InChIKeyNMRYOOWFRJOGRW-UHFFFAOYSA-N
MW364.49 g/mol
LogP1.84
Rot. Bonds8

About heptyl 3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

heptyl 3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 118087757) has the molecular formula C20H32N2O4 and a molecular weight of 364.49 g/mol. Its IUPAC name is heptyl 3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nameheptyl 3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID118087757
Molecular FormulaC20H32N2O4
Molecular Weight364.49 g/mol
Exact Mass364.24
IUPAC Nameheptyl 3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCCCCCCOC(=O)C1C2C=CC(O2)C1C(=O)N1CCN(C)CC1
InChIInChI=1S/C20H32N2O4/c1-3-4-5-6-7-14-25-20(24)18-16-9-8-15(26-16)17(18)19(23)22-12-10-21(2)11-13-22/h8-9,15-18H,3-7,10-14H2,1-2H3
InChIKeyNMRYOOWFRJOGRW-UHFFFAOYSA-N
XLogP1.84
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dibutyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;5,6-dimethyl-7-oxabicyclo[2.2.1]hept-2-ene;dimethyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;2-O-ethyl 3-O-hexyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 91292507
dodecyl 1-methylpiperidine-4-carboxylate
CID 138584013
ditridecyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 101310531
didodecyl (1R,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 44593925
dioctyl (1R,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 44593923
dihexyl bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
CID 171777447
dodecyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 70380617
hexyl 1-(cyclopropanecarbonyl)piperidine-4-carboxylate
CID 78877614
diethyl (1S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 102122255
4-O-[15-(4-dodecoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypentadecyl] 3-O-dodecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310748
4-O-[8-(4-undecoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxyoctyl] 3-O-undecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310677
4-O-[4-(4-nonoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxybutyl] 3-O-nonyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310635

Frequently Asked Questions

What is the IUPAC name of heptyl 3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of heptyl 3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 118087757) is heptyl 3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for heptyl 3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for heptyl 3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is CCCCCCCOC(=O)C1C2C=CC(O2)C1C(=O)N1CCN(C)CC1.
What is the InChIKey of heptyl 3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is NMRYOOWFRJOGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O4/c1-3-4-5-6-7-14-25-20(24)18-16-9-8-15(26-16)17(18)19(23)22-12-10-21(2)11-13-22/h8-9,15-18H,3-7,10-14H2,1-2H3.
What are the key properties of heptyl 3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
heptyl 3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 364.49 g/mol, XLogP of 1.84, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 118087757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).