(4E)-4-benzyl-2-[2-(cyclooctatetraenyl)ethoxy]-3,11-diazabicyclo[6.5.0]trideca-1(8),2,4-triene

C28H32N2O — CID 145481594

IUPAC(4E)-4-benzyl-2-[2-(cyclooctatetraenyl)ethoxy]-3,11-diazabicyclo[6.5.0]trideca-1(8),2,4-triene
SMILESC1=C\C=C/C(CCO/C2=N/C(Cc3ccccc3)=C\CCC3=C2CCNCC3)=C\C=C/1
InChIInChI=1S/C28H32N2O/c1-2-5-10-23(11-6-3-1)18-21-31-28-27-17-20-29-19-16-25(27)14-9-15-26(30-28)22-24-12-7-4-8-13-24/h1-8,10-13,15,29H,9,14,16-22H2/b2-1-,3-1-,5-2-,6-3-,10-5-,11-6-,23-10+,23-11+,26-15-,30-28+
InChIKeyOGAIPOYIRPXHGE-ZTLIZBSDSA-N
MW412.58 g/mol
LogP6.00
Rot. Bonds5

About (4E)-4-benzyl-2-[2-(cyclooctatetraenyl)ethoxy]-3,11-diazabicyclo[6.5.0]trideca-1(8),2,4-triene

(4E)-4-benzyl-2-[2-(cyclooctatetraenyl)ethoxy]-3,11-diazabicyclo[6.5.0]trideca-1(8),2,4-triene (PubChem CID 145481594) has the molecular formula C28H32N2O and a molecular weight of 412.58 g/mol. Its IUPAC name is (4E)-4-benzyl-2-[2-(cyclooctatetraenyl)ethoxy]-3,11-diazabicyclo[6.5.0]trideca-1(8),2,4-triene.

Molecular Properties

Compound Name(4E)-4-benzyl-2-[2-(cyclooctatetraenyl)ethoxy]-3,11-diazabicyclo[6.5.0]trideca-1(8),2,4-triene
PubChem CID145481594
Molecular FormulaC28H32N2O
Molecular Weight412.58 g/mol
Exact Mass412.25
IUPAC Name(4E)-4-benzyl-2-[2-(cyclooctatetraenyl)ethoxy]-3,11-diazabicyclo[6.5.0]trideca-1(8),2,4-triene
SMILESC1=C\C=C/C(CCO/C2=N/C(Cc3ccccc3)=C\CCC3=C2CCNCC3)=C\C=C/1
InChIInChI=1S/C28H32N2O/c1-2-5-10-23(11-6-3-1)18-21-31-28-27-17-20-29-19-16-25(27)14-9-15-26(30-28)22-24-12-7-4-8-13-24/h1-8,10-13,15,29H,9,14,16-22H2/b2-1-,3-1-,5-2-,6-3-,10-5-,11-6-,23-10+,23-11+,26-15-,30-28+
InChIKeyOGAIPOYIRPXHGE-ZTLIZBSDSA-N
XLogP6.00
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.58
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-benzyl-2-[2-(cyclooctatetraenyl)ethoxy]-3,11-diazabicyclo[6.5.0]trideca-1(8),2,4-triene?
The IUPAC name of (4E)-4-benzyl-2-[2-(cyclooctatetraenyl)ethoxy]-3,11-diazabicyclo[6.5.0]trideca-1(8),2,4-triene (CID 145481594) is (4E)-4-benzyl-2-[2-(cyclooctatetraenyl)ethoxy]-3,11-diazabicyclo[6.5.0]trideca-1(8),2,4-triene.
What is the SMILES notation for (4E)-4-benzyl-2-[2-(cyclooctatetraenyl)ethoxy]-3,11-diazabicyclo[6.5.0]trideca-1(8),2,4-triene?
The canonical SMILES for (4E)-4-benzyl-2-[2-(cyclooctatetraenyl)ethoxy]-3,11-diazabicyclo[6.5.0]trideca-1(8),2,4-triene is C1=C\C=C/C(CCO/C2=N/C(Cc3ccccc3)=C\CCC3=C2CCNCC3)=C\C=C/1.
What is the InChIKey of (4E)-4-benzyl-2-[2-(cyclooctatetraenyl)ethoxy]-3,11-diazabicyclo[6.5.0]trideca-1(8),2,4-triene?
The InChIKey is OGAIPOYIRPXHGE-ZTLIZBSDSA-N. The full InChI is InChI=1S/C28H32N2O/c1-2-5-10-23(11-6-3-1)18-21-31-28-27-17-20-29-19-16-25(27)14-9-15-26(30-28)22-24-12-7-4-8-13-24/h1-8,10-13,15,29H,9,14,16-22H2/b2-1-,3-1-,5-2-,6-3-,10-5-,11-6-,23-10+,23-11+,26-15-,30-28+.
What are the key properties of (4E)-4-benzyl-2-[2-(cyclooctatetraenyl)ethoxy]-3,11-diazabicyclo[6.5.0]trideca-1(8),2,4-triene?
(4E)-4-benzyl-2-[2-(cyclooctatetraenyl)ethoxy]-3,11-diazabicyclo[6.5.0]trideca-1(8),2,4-triene has a molecular weight of 412.58 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-benzyl-2-[2-(cyclooctatetraenyl)ethoxy]-3,11-diazabicyclo[6.5.0]trideca-1(8),2,4-triene is sourced from PubChem (CID 145481594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).