(1S,2S,6R,7S)-1-ethenyl-10,10-dimethyl-7-phenyl-8,9-diazatricyclo[5.2.1.02,6]dec-8-ene

C18H22N2 — CID 10587844

IUPAC(1S,2S,6R,7S)-1-ethenyl-10,10-dimethyl-7-phenyl-8,9-diazatricyclo[5.2.1.02,6]dec-8-ene
SMILESC=C[C@]12N=N[C@](c3ccccc3)([C@@H]3CCC[C@@H]31)C2(C)C
InChIInChI=1S/C18H22N2/c1-4-17-14-11-8-12-15(14)18(20-19-17,16(17,2)3)13-9-6-5-7-10-13/h4-7,9-10,14-15H,1,8,11-12H2,2-3H3/t14-,15+,17-,18+/m0/s1
InChIKeyCAEASIUPNVQVSU-CIRFHOKZSA-N
MW266.39 g/mol
LogP4.73
Rot. Bonds2

About (1S,2S,6R,7S)-1-ethenyl-10,10-dimethyl-7-phenyl-8,9-diazatricyclo[5.2.1.02,6]dec-8-ene

(1S,2S,6R,7S)-1-ethenyl-10,10-dimethyl-7-phenyl-8,9-diazatricyclo[5.2.1.02,6]dec-8-ene (PubChem CID 10587844) has the molecular formula C18H22N2 and a molecular weight of 266.39 g/mol. Its IUPAC name is (1S,2S,6R,7S)-1-ethenyl-10,10-dimethyl-7-phenyl-8,9-diazatricyclo[5.2.1.02,6]dec-8-ene.

Molecular Properties

Compound Name(1S,2S,6R,7S)-1-ethenyl-10,10-dimethyl-7-phenyl-8,9-diazatricyclo[5.2.1.02,6]dec-8-ene
PubChem CID10587844
Molecular FormulaC18H22N2
Molecular Weight266.39 g/mol
Exact Mass266.18
IUPAC Name(1S,2S,6R,7S)-1-ethenyl-10,10-dimethyl-7-phenyl-8,9-diazatricyclo[5.2.1.02,6]dec-8-ene
SMILESC=C[C@]12N=N[C@](c3ccccc3)([C@@H]3CCC[C@@H]31)C2(C)C
InChIInChI=1S/C18H22N2/c1-4-17-14-11-8-12-15(14)18(20-19-17,16(17,2)3)13-9-6-5-7-10-13/h4-7,9-10,14-15H,1,8,11-12H2,2-3H3/t14-,15+,17-,18+/m0/s1
InChIKeyCAEASIUPNVQVSU-CIRFHOKZSA-N
XLogP4.73
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,6R,7S)-1-[(Z)-2-bromoethenyl]-10,10-dimethyl-7-phenyl-8,9-diazatricyclo[5.2.1.02,6]dec-8-ene
CID 10688862
(1S,2R,6S,7R)-1-[(Z)-2-iodoethenyl]-10,10-dimethyl-7-phenyl-8,9-diazatricyclo[5.2.1.02,6]dec-8-ene
CID 177392545
(1R,2S,6R,7S)-1-[(Z)-2-methoxyethenyl]-10,10-dimethyl-7-phenyl-8,9-diazatricyclo[5.2.1.02,6]dec-8-ene
CID 10661647
(1R,2S,6R,7R)-10,10-dimethyl-1-phenyl-7-thiophen-2-yl-8,9-diazatricyclo[5.2.1.02,6]dec-8-ene
CID 10663642
(1S,2S,6R,7S,8S)-8-methyl-7-phenyl-13,14-diazatetracyclo[5.5.2.01,8.02,6]tetradec-13-ene
CID 11780936
(1R,2R,5S,6R,9R)-9-benzyl-1,9-dimethyl-6-phenyl-7,8-diazatricyclo[4.2.1.02,5]non-7-ene
CID 94037145
(3aR,9aS)-3,3-diphenyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[c]pyrazole
CID 7203616
(1R,5R)-6-phenylbicyclo[3.2.0]heptan-6-ol
CID 135044945
(1R,5R,6R)-4,4,6-trimethyl-1,5-diphenyl-2,3-diazabicyclo[3.1.0]hex-2-ene
CID 165343203
trans-(1R,2R)-2-ethenyl-2-phenylcyclopentan-1-ol
CID 101270146
6-(2-phenylpropan-2-yl)bicyclo[3.1.0]hexan-6-ol
CID 79331247
(3aR,4S,6aS)-4,5-dimethyl-4,6-diphenyl-2,3,3a,6a-tetrahydro-1H-pentalene
CID 102012333

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7S)-1-ethenyl-10,10-dimethyl-7-phenyl-8,9-diazatricyclo[5.2.1.02,6]dec-8-ene?
The IUPAC name of (1S,2S,6R,7S)-1-ethenyl-10,10-dimethyl-7-phenyl-8,9-diazatricyclo[5.2.1.02,6]dec-8-ene (CID 10587844) is (1S,2S,6R,7S)-1-ethenyl-10,10-dimethyl-7-phenyl-8,9-diazatricyclo[5.2.1.02,6]dec-8-ene.
What is the SMILES notation for (1S,2S,6R,7S)-1-ethenyl-10,10-dimethyl-7-phenyl-8,9-diazatricyclo[5.2.1.02,6]dec-8-ene?
The canonical SMILES for (1S,2S,6R,7S)-1-ethenyl-10,10-dimethyl-7-phenyl-8,9-diazatricyclo[5.2.1.02,6]dec-8-ene is C=C[C@]12N=N[C@](c3ccccc3)([C@@H]3CCC[C@@H]31)C2(C)C.
What is the InChIKey of (1S,2S,6R,7S)-1-ethenyl-10,10-dimethyl-7-phenyl-8,9-diazatricyclo[5.2.1.02,6]dec-8-ene?
The InChIKey is CAEASIUPNVQVSU-CIRFHOKZSA-N. The full InChI is InChI=1S/C18H22N2/c1-4-17-14-11-8-12-15(14)18(20-19-17,16(17,2)3)13-9-6-5-7-10-13/h4-7,9-10,14-15H,1,8,11-12H2,2-3H3/t14-,15+,17-,18+/m0/s1.
What are the key properties of (1S,2S,6R,7S)-1-ethenyl-10,10-dimethyl-7-phenyl-8,9-diazatricyclo[5.2.1.02,6]dec-8-ene?
(1S,2S,6R,7S)-1-ethenyl-10,10-dimethyl-7-phenyl-8,9-diazatricyclo[5.2.1.02,6]dec-8-ene has a molecular weight of 266.39 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7S)-1-ethenyl-10,10-dimethyl-7-phenyl-8,9-diazatricyclo[5.2.1.02,6]dec-8-ene is sourced from PubChem (CID 10587844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).