4-[(E)-2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethenyl]-1-methyl-3,6-dihydro-2H-pyridine

C17H25N — CID 6492050

IUPAC4-[(E)-2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethenyl]-1-methyl-3,6-dihydro-2H-pyridine
SMILESCN1CC=C(/C=C/C2=CC[C@H]3C[C@@H]2C3(C)C)CC1
InChIInChI=1S/C17H25N/c1-17(2)15-7-6-14(16(17)12-15)5-4-13-8-10-18(3)11-9-13/h4-6,8,15-16H,7,9-12H2,1-3H3/b5-4+/t15-,16-/m0/s1
InChIKeyJSNGCOSGKWGFMC-SWJNODNISA-N
MW243.39 g/mol
LogP3.80
Rot. Bonds2

About 4-[(E)-2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethenyl]-1-methyl-3,6-dihydro-2H-pyridine

4-[(E)-2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethenyl]-1-methyl-3,6-dihydro-2H-pyridine (PubChem CID 6492050) has the molecular formula C17H25N and a molecular weight of 243.39 g/mol. Its IUPAC name is 4-[(E)-2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethenyl]-1-methyl-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name4-[(E)-2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethenyl]-1-methyl-3,6-dihydro-2H-pyridine
PubChem CID6492050
Molecular FormulaC17H25N
Molecular Weight243.39 g/mol
Exact Mass243.20
IUPAC Name4-[(E)-2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethenyl]-1-methyl-3,6-dihydro-2H-pyridine
SMILESCN1CC=C(/C=C/C2=CC[C@H]3C[C@@H]2C3(C)C)CC1
InChIInChI=1S/C17H25N/c1-17(2)15-7-6-14(16(17)12-15)5-4-13-8-10-18(3)11-9-13/h4-6,8,15-16H,7,9-12H2,1-3H3/b5-4+/t15-,16-/m0/s1
InChIKeyJSNGCOSGKWGFMC-SWJNODNISA-N
XLogP3.80
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethenyl]-1-methyl-3,6-dihydro-2H-pyridine?
The IUPAC name of 4-[(E)-2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethenyl]-1-methyl-3,6-dihydro-2H-pyridine (CID 6492050) is 4-[(E)-2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethenyl]-1-methyl-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 4-[(E)-2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethenyl]-1-methyl-3,6-dihydro-2H-pyridine?
The canonical SMILES for 4-[(E)-2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethenyl]-1-methyl-3,6-dihydro-2H-pyridine is CN1CC=C(/C=C/C2=CC[C@H]3C[C@@H]2C3(C)C)CC1.
What is the InChIKey of 4-[(E)-2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethenyl]-1-methyl-3,6-dihydro-2H-pyridine?
The InChIKey is JSNGCOSGKWGFMC-SWJNODNISA-N. The full InChI is InChI=1S/C17H25N/c1-17(2)15-7-6-14(16(17)12-15)5-4-13-8-10-18(3)11-9-13/h4-6,8,15-16H,7,9-12H2,1-3H3/b5-4+/t15-,16-/m0/s1.
What are the key properties of 4-[(E)-2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethenyl]-1-methyl-3,6-dihydro-2H-pyridine?
4-[(E)-2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethenyl]-1-methyl-3,6-dihydro-2H-pyridine has a molecular weight of 243.39 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethenyl]-1-methyl-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 6492050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).