1-[1-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-4-methylpiperazine

C18H31N3 — CID 7344859

IUPAC1-[1-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-4-methylpiperazine
SMILESCN1CCN(C2CCN(C[C@H]3C[C@@H]4C=C[C@@H]3C4)CC2)CC1
InChIInChI=1S/C18H31N3/c1-19-8-10-21(11-9-19)18-4-6-20(7-5-18)14-17-13-15-2-3-16(17)12-15/h2-3,15-18H,4-14H2,1H3/t15-,16-,17-/m1/s1
InChIKeyLNKXBJRJYVFVEV-BRWVUGGUSA-N
MW289.47 g/mol
LogP1.91
Rot. Bonds3

About 1-[1-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-4-methylpiperazine

1-[1-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-4-methylpiperazine (PubChem CID 7344859) has the molecular formula C18H31N3 and a molecular weight of 289.47 g/mol. Its IUPAC name is 1-[1-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[1-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-4-methylpiperazine
PubChem CID7344859
Molecular FormulaC18H31N3
Molecular Weight289.47 g/mol
Exact Mass289.25
IUPAC Name1-[1-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-4-methylpiperazine
SMILESCN1CCN(C2CCN(C[C@H]3C[C@@H]4C=C[C@@H]3C4)CC2)CC1
InChIInChI=1S/C18H31N3/c1-19-8-10-21(11-9-19)18-4-6-20(7-5-18)14-17-13-15-2-3-16(17)12-15/h2-3,15-18H,4-14H2,1H3/t15-,16-,17-/m1/s1
InChIKeyLNKXBJRJYVFVEV-BRWVUGGUSA-N
XLogP1.91
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.47
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[1-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-4-methylpiperazine with MolForge

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Related Compounds

1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-cycloheptylpiperazine
CID 742638
1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-cycloheptylpiperazine
CID 98125656
1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazine
CID 98124188
1-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-4-(2-methoxyphenyl)piperazine
CID 7111600
1-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-4-(2-fluorophenyl)piperazine
CID 7329180
1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-ol
CID 18389193
1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(3-methylcyclohexyl)piperazine;oxalic acid
CID 17369814
2-[4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]ethanol
CID 11871342
1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidine-4-carboxamide
CID 98109364
1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(1-methylpyrazol-4-yl)piperidine
CID 98567321
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazine
CID 124731696
1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-ethylsulfonylpiperazine
CID 18389111

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-4-methylpiperazine?
The IUPAC name of 1-[1-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-4-methylpiperazine (CID 7344859) is 1-[1-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-4-methylpiperazine.
What is the SMILES notation for 1-[1-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-4-methylpiperazine?
The canonical SMILES for 1-[1-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-4-methylpiperazine is CN1CCN(C2CCN(C[C@H]3C[C@@H]4C=C[C@@H]3C4)CC2)CC1.
What is the InChIKey of 1-[1-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-4-methylpiperazine?
The InChIKey is LNKXBJRJYVFVEV-BRWVUGGUSA-N. The full InChI is InChI=1S/C18H31N3/c1-19-8-10-21(11-9-19)18-4-6-20(7-5-18)14-17-13-15-2-3-16(17)12-15/h2-3,15-18H,4-14H2,1H3/t15-,16-,17-/m1/s1.
What are the key properties of 1-[1-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-4-methylpiperazine?
1-[1-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-4-methylpiperazine has a molecular weight of 289.47 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-4-methylpiperazine is sourced from PubChem (CID 7344859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).