(1S,4R,5S,6S)-5,6-dimethyl-1,4-diphenyl-2,3-diazabicyclo[2.2.2]oct-2-ene

C20H22N2 — CID 10708640

IUPAC(1S,4R,5S,6S)-5,6-dimethyl-1,4-diphenyl-2,3-diazabicyclo[2.2.2]oct-2-ene
SMILESC[C@H]1[C@H](C)[C@]2(c3ccccc3)CC[C@@]1(c1ccccc1)N=N2
InChIInChI=1S/C20H22N2/c1-15-16(2)20(18-11-7-4-8-12-18)14-13-19(15,21-22-20)17-9-5-3-6-10-17/h3-12,15-16H,13-14H2,1-2H3/t15-,16-,19-,20+/m0/s1
InChIKeyJUMSHGPYVVJQAP-CPLUKWAASA-N
MW290.41 g/mol
LogP5.31
Rot. Bonds2

About (1S,4R,5S,6S)-5,6-dimethyl-1,4-diphenyl-2,3-diazabicyclo[2.2.2]oct-2-ene

(1S,4R,5S,6S)-5,6-dimethyl-1,4-diphenyl-2,3-diazabicyclo[2.2.2]oct-2-ene (PubChem CID 10708640) has the molecular formula C20H22N2 and a molecular weight of 290.41 g/mol. Its IUPAC name is (1S,4R,5S,6S)-5,6-dimethyl-1,4-diphenyl-2,3-diazabicyclo[2.2.2]oct-2-ene.

Molecular Properties

Compound Name(1S,4R,5S,6S)-5,6-dimethyl-1,4-diphenyl-2,3-diazabicyclo[2.2.2]oct-2-ene
PubChem CID10708640
Molecular FormulaC20H22N2
Molecular Weight290.41 g/mol
Exact Mass290.18
IUPAC Name(1S,4R,5S,6S)-5,6-dimethyl-1,4-diphenyl-2,3-diazabicyclo[2.2.2]oct-2-ene
SMILESC[C@H]1[C@H](C)[C@]2(c3ccccc3)CC[C@@]1(c1ccccc1)N=N2
InChIInChI=1S/C20H22N2/c1-15-16(2)20(18-11-7-4-8-12-18)14-13-19(15,21-22-20)17-9-5-3-6-10-17/h3-12,15-16H,13-14H2,1-2H3/t15-,16-,19-,20+/m0/s1
InChIKeyJUMSHGPYVVJQAP-CPLUKWAASA-N
XLogP5.31
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.41
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,4R,5S,6S)-5,6-dimethyl-1,4-diphenyl-2,3-diazabicyclo[2.2.2]oct-2-ene with MolForge

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Related Compounds

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CID 99952248
(1S,4R)-1-phenyl-2,3-diazabicyclo[2.2.1]hept-2-ene
CID 51020607
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2-methyl-4,4-diphenyloxane
CID 152721447
3,4-dimethyl-2,2-diphenyloxetane
CID 14290990
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CID 131846032
1,2-dimethyl-3,3-diphenylpyrrolidine
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cis-(1R,2R)-2-methyl-1-phenylcyclopentan-1-ol
CID 12611391

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S,6S)-5,6-dimethyl-1,4-diphenyl-2,3-diazabicyclo[2.2.2]oct-2-ene?
The IUPAC name of (1S,4R,5S,6S)-5,6-dimethyl-1,4-diphenyl-2,3-diazabicyclo[2.2.2]oct-2-ene (CID 10708640) is (1S,4R,5S,6S)-5,6-dimethyl-1,4-diphenyl-2,3-diazabicyclo[2.2.2]oct-2-ene.
What is the SMILES notation for (1S,4R,5S,6S)-5,6-dimethyl-1,4-diphenyl-2,3-diazabicyclo[2.2.2]oct-2-ene?
The canonical SMILES for (1S,4R,5S,6S)-5,6-dimethyl-1,4-diphenyl-2,3-diazabicyclo[2.2.2]oct-2-ene is C[C@H]1[C@H](C)[C@]2(c3ccccc3)CC[C@@]1(c1ccccc1)N=N2.
What is the InChIKey of (1S,4R,5S,6S)-5,6-dimethyl-1,4-diphenyl-2,3-diazabicyclo[2.2.2]oct-2-ene?
The InChIKey is JUMSHGPYVVJQAP-CPLUKWAASA-N. The full InChI is InChI=1S/C20H22N2/c1-15-16(2)20(18-11-7-4-8-12-18)14-13-19(15,21-22-20)17-9-5-3-6-10-17/h3-12,15-16H,13-14H2,1-2H3/t15-,16-,19-,20+/m0/s1.
What are the key properties of (1S,4R,5S,6S)-5,6-dimethyl-1,4-diphenyl-2,3-diazabicyclo[2.2.2]oct-2-ene?
(1S,4R,5S,6S)-5,6-dimethyl-1,4-diphenyl-2,3-diazabicyclo[2.2.2]oct-2-ene has a molecular weight of 290.41 g/mol, XLogP of 5.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S,6S)-5,6-dimethyl-1,4-diphenyl-2,3-diazabicyclo[2.2.2]oct-2-ene is sourced from PubChem (CID 10708640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).