1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-N,4-N-diethyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxamide

C23H38N2O5 — CID 89418260

IUPAC1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-N,4-N-diethyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxamide
SMILESCCNC(=O)C1CC2OC2(CCC2OC2(C)CCC2OC2(C)C)CC1C(=O)NCC
InChIInChI=1S/C23H38N2O5/c1-6-24-19(26)14-12-18-23(30-18,13-15(14)20(27)25-7-2)11-9-17-22(5,29-17)10-8-16-21(3,4)28-16/h14-18H,6-13H2,1-5H3,(H,24,26)(H,25,27)
InChIKeyOUSMWJBIYPBSJH-UHFFFAOYSA-N
MW422.57 g/mol
LogP2.32
Rot. Bonds10

About 1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-N,4-N-diethyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxamide

1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-N,4-N-diethyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxamide (PubChem CID 89418260) has the molecular formula C23H38N2O5 and a molecular weight of 422.57 g/mol. Its IUPAC name is 1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-N,4-N-diethyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxamide.

Molecular Properties

Compound Name1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-N,4-N-diethyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxamide
PubChem CID89418260
Molecular FormulaC23H38N2O5
Molecular Weight422.57 g/mol
Exact Mass422.28
IUPAC Name1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-N,4-N-diethyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxamide
SMILESCCNC(=O)C1CC2OC2(CCC2OC2(C)CCC2OC2(C)C)CC1C(=O)NCC
InChIInChI=1S/C23H38N2O5/c1-6-24-19(26)14-12-18-23(30-18,13-15(14)20(27)25-7-2)11-9-17-22(5,29-17)10-8-16-21(3,4)28-16/h14-18H,6-13H2,1-5H3,(H,24,26)(H,25,27)
InChIKeyOUSMWJBIYPBSJH-UHFFFAOYSA-N
XLogP2.32
TPSA95.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-N,4-N-diethyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxamide?
The IUPAC name of 1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-N,4-N-diethyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxamide (CID 89418260) is 1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-N,4-N-diethyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxamide.
What is the SMILES notation for 1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-N,4-N-diethyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxamide?
The canonical SMILES for 1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-N,4-N-diethyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxamide is CCNC(=O)C1CC2OC2(CCC2OC2(C)CCC2OC2(C)C)CC1C(=O)NCC.
What is the InChIKey of 1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-N,4-N-diethyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxamide?
The InChIKey is OUSMWJBIYPBSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O5/c1-6-24-19(26)14-12-18-23(30-18,13-15(14)20(27)25-7-2)11-9-17-22(5,29-17)10-8-16-21(3,4)28-16/h14-18H,6-13H2,1-5H3,(H,24,26)(H,25,27).
What are the key properties of 1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-N,4-N-diethyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxamide?
1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-N,4-N-diethyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxamide has a molecular weight of 422.57 g/mol, XLogP of 2.32, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-N,4-N-diethyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxamide is sourced from PubChem (CID 89418260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).