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

C25H38N2O2 — CID 162676862

IUPAC[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-(4-benzylpiperazin-1-yl)butanoate
SMILESCC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)CCCN1CCN(Cc3ccccc3)CC1)C2
InChIInChI=1S/C25H38N2O2/c1-24(2)21-11-12-25(24,3)22(18-21)29-23(28)10-7-13-26-14-16-27(17-15-26)19-20-8-5-4-6-9-20/h4-6,8-9,21-22H,7,10-19H2,1-3H3/t21-,22+,25+/m0/s1
InChIKeyKGXUUBROAUSDEB-SGIRGMQISA-N
MW398.59 g/mol
LogP4.34
Rot. Bonds7

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

[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-(4-benzylpiperazin-1-yl)butanoate (PubChem CID 162676862) has the molecular formula C25H38N2O2 and a molecular weight of 398.59 g/mol. Its IUPAC name is [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-(4-benzylpiperazin-1-yl)butanoate.

Molecular Properties

Compound Name[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-(4-benzylpiperazin-1-yl)butanoate
PubChem CID162676862
Molecular FormulaC25H38N2O2
Molecular Weight398.59 g/mol
Exact Mass398.29
IUPAC Name[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-(4-benzylpiperazin-1-yl)butanoate
SMILESCC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)CCCN1CCN(Cc3ccccc3)CC1)C2
InChIInChI=1S/C25H38N2O2/c1-24(2)21-11-12-25(24,3)22(18-21)29-23(28)10-7-13-26-14-16-27(17-15-26)19-20-8-5-4-6-9-20/h4-6,8-9,21-22H,7,10-19H2,1-3H3/t21-,22+,25+/m0/s1
InChIKeyKGXUUBROAUSDEB-SGIRGMQISA-N
XLogP4.34
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.59
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-(4-benzylpiperazin-1-yl)butanoate with MolForge

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Related Compounds

[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(4-benzylpiperazin-1-yl)propanoate
CID 162661366
[(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
[(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-(4-phenylpiperazin-1-yl)butanoate
CID 177644379
(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
(1,7,7-Trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-(4-methylphenyl)ethyl]azetidine-2-carboxylate
CID 23303166
(1,7,7-Trimethyl-2-bicyclo[2.2.1]heptanyl) 1-(1-phenylpropyl)azetidine-2-carboxylate
CID 23303207
(1,7,7-Trimethyl-2-bicyclo[2.2.1]heptanyl) 1-(1-phenylethyl)azetidine-2-carboxylate
CID 54360211
[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[6-(4-benzylpiperazin-1-yl)hexyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-methylbutanoate;carbon dioxide;methane
CID 157891045
[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[4-(4-benzylpiperazin-1-yl)butyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-methylbutanoate;carbon dioxide
CID 160143926
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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-(4-benzylpiperazin-1-yl)butanoate?
The IUPAC name of [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-(4-benzylpiperazin-1-yl)butanoate (CID 162676862) is [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-(4-benzylpiperazin-1-yl)butanoate.
What is the SMILES notation for [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-(4-benzylpiperazin-1-yl)butanoate?
The canonical SMILES for [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-(4-benzylpiperazin-1-yl)butanoate is CC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)CCCN1CCN(Cc3ccccc3)CC1)C2.
What is the InChIKey of [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-(4-benzylpiperazin-1-yl)butanoate?
The InChIKey is KGXUUBROAUSDEB-SGIRGMQISA-N. The full InChI is InChI=1S/C25H38N2O2/c1-24(2)21-11-12-25(24,3)22(18-21)29-23(28)10-7-13-26-14-16-27(17-15-26)19-20-8-5-4-6-9-20/h4-6,8-9,21-22H,7,10-19H2,1-3H3/t21-,22+,25+/m0/s1.
What are the key properties of [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-(4-benzylpiperazin-1-yl)butanoate?
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-(4-benzylpiperazin-1-yl)butanoate has a molecular weight of 398.59 g/mol, XLogP of 4.34, 7 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] 4-(4-benzylpiperazin-1-yl)butanoate is sourced from PubChem (CID 162676862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).