3,9-dibenzyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione

C22H24N6O2 — CID 1275573

IUPAC3,9-dibenzyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione
SMILESO=C1N2CN(Cc3ccccc3)CN3C(=O)N4CN(Cc5ccccc5)CN1C4C23
InChIInChI=1S/C22H24N6O2/c29-21-25-13-23(11-17-7-3-1-4-8-17)14-26-19(25)20-27(21)15-24(16-28(20)22(26)30)12-18-9-5-2-6-10-18/h1-10,19-20H,11-16H2
InChIKeyOFQHYDRPBVHPTH-UHFFFAOYSA-N
MW404.47 g/mol
LogP1.98
Rot. Bonds4

About 3,9-dibenzyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione

3,9-dibenzyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione (PubChem CID 1275573) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 3,9-dibenzyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione.

Molecular Properties

Compound Name3,9-dibenzyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione
PubChem CID1275573
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Name3,9-dibenzyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione
SMILESO=C1N2CN(Cc3ccccc3)CN3C(=O)N4CN(Cc5ccccc5)CN1C4C23
InChIInChI=1S/C22H24N6O2/c29-21-25-13-23(11-17-7-3-1-4-8-17)14-26-19(25)20-27(21)15-24(16-28(20)22(26)30)12-18-9-5-2-6-10-18/h1-10,19-20H,11-16H2
InChIKeyOFQHYDRPBVHPTH-UHFFFAOYSA-N
XLogP1.98
TPSA53.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3,9-dibenzyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione?
The IUPAC name of 3,9-dibenzyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione (CID 1275573) is 3,9-dibenzyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione.
What is the SMILES notation for 3,9-dibenzyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione?
The canonical SMILES for 3,9-dibenzyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione is O=C1N2CN(Cc3ccccc3)CN3C(=O)N4CN(Cc5ccccc5)CN1C4C23.
What is the InChIKey of 3,9-dibenzyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione?
The InChIKey is OFQHYDRPBVHPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2/c29-21-25-13-23(11-17-7-3-1-4-8-17)14-26-19(25)20-27(21)15-24(16-28(20)22(26)30)12-18-9-5-2-6-10-18/h1-10,19-20H,11-16H2.
What are the key properties of 3,9-dibenzyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione?
3,9-dibenzyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione has a molecular weight of 404.47 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dibenzyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione is sourced from PubChem (CID 1275573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).