1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(furan-2-ylmethyl)piperazine

C17H24N2O — CID 7180040

IUPAC1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(furan-2-ylmethyl)piperazine
SMILESC1=C[C@@H]2C[C@@H]1C[C@H]2CN1CCN(Cc2ccco2)CC1
InChIInChI=1S/C17H24N2O/c1-2-17(20-9-1)13-19-7-5-18(6-8-19)12-16-11-14-3-4-15(16)10-14/h1-4,9,14-16H,5-8,10-13H2/t14-,15-,16+/m1/s1
InChIKeyMPUJOCXZNNCUCE-OAGGEKHMSA-N
MW272.39 g/mol
LogP2.61
Rot. Bonds4

About 1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(furan-2-ylmethyl)piperazine

1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(furan-2-ylmethyl)piperazine (PubChem CID 7180040) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(furan-2-ylmethyl)piperazine.

Molecular Properties

Compound Name1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(furan-2-ylmethyl)piperazine
PubChem CID7180040
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(furan-2-ylmethyl)piperazine
SMILESC1=C[C@@H]2C[C@@H]1C[C@H]2CN1CCN(Cc2ccco2)CC1
InChIInChI=1S/C17H24N2O/c1-2-17(20-9-1)13-19-7-5-18(6-8-19)12-16-11-14-3-4-15(16)10-14/h1-4,9,14-16H,5-8,10-13H2/t14-,15-,16+/m1/s1
InChIKeyMPUJOCXZNNCUCE-OAGGEKHMSA-N
XLogP2.61
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(pyridin-2-ylmethyl)piperazine
CID 18389761
1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2-methylphenyl)methyl]piperazine
CID 1270783
[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-(furan-2-ylmethyl)azanium
CID 18389406
1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine
CID 92752948
1-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine
CID 7120170
1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[(2-nitrophenyl)methyl]piperazine
CID 2900084
1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-ethoxyphenyl)methyl]piperazine
CID 6559377
1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-ol
CID 18389193
1-(furan-2-ylmethyl)-4-methylpiperazine;methanamine
CID 162740974
1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid
CID 17385146
1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-ethylsulfonylpiperazine
CID 18389111
1-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylsulfonylpiperazine
CID 7221368

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(furan-2-ylmethyl)piperazine?
The IUPAC name of 1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(furan-2-ylmethyl)piperazine (CID 7180040) is 1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(furan-2-ylmethyl)piperazine.
What is the SMILES notation for 1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(furan-2-ylmethyl)piperazine?
The canonical SMILES for 1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(furan-2-ylmethyl)piperazine is C1=C[C@@H]2C[C@@H]1C[C@H]2CN1CCN(Cc2ccco2)CC1.
What is the InChIKey of 1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(furan-2-ylmethyl)piperazine?
The InChIKey is MPUJOCXZNNCUCE-OAGGEKHMSA-N. The full InChI is InChI=1S/C17H24N2O/c1-2-17(20-9-1)13-19-7-5-18(6-8-19)12-16-11-14-3-4-15(16)10-14/h1-4,9,14-16H,5-8,10-13H2/t14-,15-,16+/m1/s1.
What are the key properties of 1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(furan-2-ylmethyl)piperazine?
1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(furan-2-ylmethyl)piperazine has a molecular weight of 272.39 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(furan-2-ylmethyl)piperazine is sourced from PubChem (CID 7180040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).