3,12-dibenzyl-6,9,23-trioxa-3,12-diazaheptacyclo[12.8.1.116,21.01,19.014,18.015,22.017,20]tetracosane

C33H40N2O3 — CID 101271355

IUPAC3,12-dibenzyl-6,9,23-trioxa-3,12-diazaheptacyclo[12.8.1.116,21.01,19.014,18.015,22.017,20]tetracosane
SMILESc1ccc(CN2CCOCCOCCN(Cc3ccccc3)CC34OC5(C2)C2C6CC(C7C6C5C73)C24)cc1
InChIInChI=1S/C33H40N2O3/c1-3-7-22(8-4-1)18-34-11-13-36-15-16-37-14-12-35(19-23-9-5-2-6-10-23)21-33-29-25-17-24-26-27(25)31(33)30(26)32(20-34,38-33)28(24)29/h1-10,24-31H,11-21H2
InChIKeyCJFLLBVLTDRWPF-UHFFFAOYSA-N
MW512.69 g/mol
LogP3.93
Rot. Bonds4

About 3,12-dibenzyl-6,9,23-trioxa-3,12-diazaheptacyclo[12.8.1.116,21.01,19.014,18.015,22.017,20]tetracosane

3,12-dibenzyl-6,9,23-trioxa-3,12-diazaheptacyclo[12.8.1.116,21.01,19.014,18.015,22.017,20]tetracosane (PubChem CID 101271355) has the molecular formula C33H40N2O3 and a molecular weight of 512.69 g/mol. Its IUPAC name is 3,12-dibenzyl-6,9,23-trioxa-3,12-diazaheptacyclo[12.8.1.116,21.01,19.014,18.015,22.017,20]tetracosane.

Molecular Properties

Compound Name3,12-dibenzyl-6,9,23-trioxa-3,12-diazaheptacyclo[12.8.1.116,21.01,19.014,18.015,22.017,20]tetracosane
PubChem CID101271355
Molecular FormulaC33H40N2O3
Molecular Weight512.69 g/mol
Exact Mass512.30
IUPAC Name3,12-dibenzyl-6,9,23-trioxa-3,12-diazaheptacyclo[12.8.1.116,21.01,19.014,18.015,22.017,20]tetracosane
SMILESc1ccc(CN2CCOCCOCCN(Cc3ccccc3)CC34OC5(C2)C2C6CC(C7C6C5C73)C24)cc1
InChIInChI=1S/C33H40N2O3/c1-3-7-22(8-4-1)18-34-11-13-36-15-16-37-14-12-35(19-23-9-5-2-6-10-23)21-33-29-25-17-24-26-27(25)31(33)30(26)32(20-34,38-33)28(24)29/h1-10,24-31H,11-21H2
InChIKeyCJFLLBVLTDRWPF-UHFFFAOYSA-N
XLogP3.93
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.69
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,12-dibenzyl-6,9,23-trioxa-3,12-diazaheptacyclo[12.8.1.116,21.01,19.014,18.015,22.017,20]tetracosane?
The IUPAC name of 3,12-dibenzyl-6,9,23-trioxa-3,12-diazaheptacyclo[12.8.1.116,21.01,19.014,18.015,22.017,20]tetracosane (CID 101271355) is 3,12-dibenzyl-6,9,23-trioxa-3,12-diazaheptacyclo[12.8.1.116,21.01,19.014,18.015,22.017,20]tetracosane.
What is the SMILES notation for 3,12-dibenzyl-6,9,23-trioxa-3,12-diazaheptacyclo[12.8.1.116,21.01,19.014,18.015,22.017,20]tetracosane?
The canonical SMILES for 3,12-dibenzyl-6,9,23-trioxa-3,12-diazaheptacyclo[12.8.1.116,21.01,19.014,18.015,22.017,20]tetracosane is c1ccc(CN2CCOCCOCCN(Cc3ccccc3)CC34OC5(C2)C2C6CC(C7C6C5C73)C24)cc1.
What is the InChIKey of 3,12-dibenzyl-6,9,23-trioxa-3,12-diazaheptacyclo[12.8.1.116,21.01,19.014,18.015,22.017,20]tetracosane?
The InChIKey is CJFLLBVLTDRWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N2O3/c1-3-7-22(8-4-1)18-34-11-13-36-15-16-37-14-12-35(19-23-9-5-2-6-10-23)21-33-29-25-17-24-26-27(25)31(33)30(26)32(20-34,38-33)28(24)29/h1-10,24-31H,11-21H2.
What are the key properties of 3,12-dibenzyl-6,9,23-trioxa-3,12-diazaheptacyclo[12.8.1.116,21.01,19.014,18.015,22.017,20]tetracosane?
3,12-dibenzyl-6,9,23-trioxa-3,12-diazaheptacyclo[12.8.1.116,21.01,19.014,18.015,22.017,20]tetracosane has a molecular weight of 512.69 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,12-dibenzyl-6,9,23-trioxa-3,12-diazaheptacyclo[12.8.1.116,21.01,19.014,18.015,22.017,20]tetracosane is sourced from PubChem (CID 101271355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).