dibenzyl 1,7-dioxa-4,10-diazacyclododecane-4,10-dicarboxylate

C24H30N2O6 — CID 1101146

IUPACdibenzyl 1,7-dioxa-4,10-diazacyclododecane-4,10-dicarboxylate
SMILESO=C(OCc1ccccc1)N1CCOCCN(C(=O)OCc2ccccc2)CCOCC1
InChIInChI=1S/C24H30N2O6/c27-23(31-19-21-7-3-1-4-8-21)25-11-15-29-17-13-26(14-18-30-16-12-25)24(28)32-20-22-9-5-2-6-10-22/h1-10H,11-20H2
InChIKeyNFAHFNWJVCOSNW-UHFFFAOYSA-N
MW442.51 g/mol
LogP3.31
Rot. Bonds4

About dibenzyl 1,7-dioxa-4,10-diazacyclododecane-4,10-dicarboxylate

dibenzyl 1,7-dioxa-4,10-diazacyclododecane-4,10-dicarboxylate (PubChem CID 1101146) has the molecular formula C24H30N2O6 and a molecular weight of 442.51 g/mol. Its IUPAC name is dibenzyl 1,7-dioxa-4,10-diazacyclododecane-4,10-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 1,7-dioxa-4,10-diazacyclododecane-4,10-dicarboxylate
PubChem CID1101146
Molecular FormulaC24H30N2O6
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Namedibenzyl 1,7-dioxa-4,10-diazacyclododecane-4,10-dicarboxylate
SMILESO=C(OCc1ccccc1)N1CCOCCN(C(=O)OCc2ccccc2)CCOCC1
InChIInChI=1S/C24H30N2O6/c27-23(31-19-21-7-3-1-4-8-21)25-11-15-29-17-13-26(14-18-30-16-12-25)24(28)32-20-22-9-5-2-6-10-22/h1-10H,11-20H2
InChIKeyNFAHFNWJVCOSNW-UHFFFAOYSA-N
XLogP3.31
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dibenzyl 1,7-dioxa-4,10-diazacyclododecane-4,10-dicarboxylate?
The IUPAC name of dibenzyl 1,7-dioxa-4,10-diazacyclododecane-4,10-dicarboxylate (CID 1101146) is dibenzyl 1,7-dioxa-4,10-diazacyclododecane-4,10-dicarboxylate.
What is the SMILES notation for dibenzyl 1,7-dioxa-4,10-diazacyclododecane-4,10-dicarboxylate?
The canonical SMILES for dibenzyl 1,7-dioxa-4,10-diazacyclododecane-4,10-dicarboxylate is O=C(OCc1ccccc1)N1CCOCCN(C(=O)OCc2ccccc2)CCOCC1.
What is the InChIKey of dibenzyl 1,7-dioxa-4,10-diazacyclododecane-4,10-dicarboxylate?
The InChIKey is NFAHFNWJVCOSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O6/c27-23(31-19-21-7-3-1-4-8-21)25-11-15-29-17-13-26(14-18-30-16-12-25)24(28)32-20-22-9-5-2-6-10-22/h1-10H,11-20H2.
What are the key properties of dibenzyl 1,7-dioxa-4,10-diazacyclododecane-4,10-dicarboxylate?
dibenzyl 1,7-dioxa-4,10-diazacyclododecane-4,10-dicarboxylate has a molecular weight of 442.51 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 1,7-dioxa-4,10-diazacyclododecane-4,10-dicarboxylate is sourced from PubChem (CID 1101146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).