[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(4-benzylpiperazin-1-yl)propanoate

C24H36N2O2 — CID 162661366

IUPAC[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(4-benzylpiperazin-1-yl)propanoate
SMILESCC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)CCN1CCN(Cc3ccccc3)CC1)C2
InChIInChI=1S/C24H36N2O2/c1-23(2)20-9-11-24(23,3)21(17-20)28-22(27)10-12-25-13-15-26(16-14-25)18-19-7-5-4-6-8-19/h4-8,20-21H,9-18H2,1-3H3/t20-,21+,24+/m0/s1
InChIKeyMUFJEFOWZWURSM-YZUZCNPQSA-N
MW384.56 g/mol
LogP3.95
Rot. Bonds6

About [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(4-benzylpiperazin-1-yl)propanoate

[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(4-benzylpiperazin-1-yl)propanoate (PubChem CID 162661366) has the molecular formula C24H36N2O2 and a molecular weight of 384.56 g/mol. Its IUPAC name is [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(4-benzylpiperazin-1-yl)propanoate.

Molecular Properties

Compound Name[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(4-benzylpiperazin-1-yl)propanoate
PubChem CID162661366
Molecular FormulaC24H36N2O2
Molecular Weight384.56 g/mol
Exact Mass384.28
IUPAC Name[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(4-benzylpiperazin-1-yl)propanoate
SMILESCC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)CCN1CCN(Cc3ccccc3)CC1)C2
InChIInChI=1S/C24H36N2O2/c1-23(2)20-9-11-24(23,3)21(17-20)28-22(27)10-12-25-13-15-26(16-14-25)18-19-7-5-4-6-8-19/h4-8,20-21H,9-18H2,1-3H3/t20-,21+,24+/m0/s1
InChIKeyMUFJEFOWZWURSM-YZUZCNPQSA-N
XLogP3.95
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.56
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-(4-benzylpiperazin-1-yl)butanoate
CID 162676862
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(4-benzylpiperazin-1-yl)acetate
CID 162653585
Bicyclo(2.2.1)heptan-2-ol, 3-((4-methyl-1-piperazinyl)methyl)-1,7,7-trimethyl-, alpha-phenylbenzeneacetate (ester)
CID 204905
1-(4-benzylpiperazin-1-yl)-3-(((1S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl)oxy)propan-2-ol dihydrochloride
CID 18593486
[(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(4-phenylpiperazin-1-yl)propanoate
CID 177644697
N-benzyl-N,N-dimethyl-2-[(1,7,7-trimethylbicyclo[2.2.1]hept-2-yl)oxy]ethanaminium
CID 3346974
(1,7,7-Trimethyl-2-bicyclo[2.2.1]heptanyl) 4-benzylpiperazine-1-carboxylate
CID 21562891
(1,7,7-Trimethyl-2-bicyclo[2.2.1]heptanyl) 1-benzylpiperazine-2-carboxylate
CID 21562914
1-Benzyl-4-[1-[(2-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl]piperazine
CID 57314428
3-pentyloctyl 8-[benzyl-[8-oxo-8-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]octyl]amino]octanoate
CID 168962204
3-pentyloctyl 8-[benzyl-[8-oxo-8-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]octyl]amino]octanoate
CID 170937753
(2,2,3,3,4-Pentamethylcyclopentyl) 3-[[3-(aminomethyl)phenyl]methylamino]propanoate;7,8,8,9-tetramethyl-12-oxa-1,16,20-triazatricyclo[18.2.2.07,11]tetracosan-13-one
CID 172289340

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(4-benzylpiperazin-1-yl)propanoate?
The IUPAC name of [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(4-benzylpiperazin-1-yl)propanoate (CID 162661366) is [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(4-benzylpiperazin-1-yl)propanoate.
What is the SMILES notation for [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(4-benzylpiperazin-1-yl)propanoate?
The canonical SMILES for [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(4-benzylpiperazin-1-yl)propanoate is CC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)CCN1CCN(Cc3ccccc3)CC1)C2.
What is the InChIKey of [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(4-benzylpiperazin-1-yl)propanoate?
The InChIKey is MUFJEFOWZWURSM-YZUZCNPQSA-N. The full InChI is InChI=1S/C24H36N2O2/c1-23(2)20-9-11-24(23,3)21(17-20)28-22(27)10-12-25-13-15-26(16-14-25)18-19-7-5-4-6-8-19/h4-8,20-21H,9-18H2,1-3H3/t20-,21+,24+/m0/s1.
What are the key properties of [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(4-benzylpiperazin-1-yl)propanoate?
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(4-benzylpiperazin-1-yl)propanoate has a molecular weight of 384.56 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(4-benzylpiperazin-1-yl)propanoate is sourced from PubChem (CID 162661366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).