(2S)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol

C25H39ClN2O2 — CID 51680159

IUPAC(2S)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](OCC[C@H](O)CN1CCN(Cc3ccc(Cl)cc3)CC1)C2
InChIInChI=1S/C25H39ClN2O2/c1-24(2)20-8-10-25(24,3)23(16-20)30-15-9-22(29)18-28-13-11-27(12-14-28)17-19-4-6-21(26)7-5-19/h4-7,20,22-23,29H,8-18H2,1-3H3/t20-,22+,23-,25+/m1/s1
InChIKeySLGAZMNXJUEMDL-SJHORNLWSA-N
MW435.05 g/mol
LogP4.44
Rot. Bonds8

About (2S)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol

(2S)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol (PubChem CID 51680159) has the molecular formula C25H39ClN2O2 and a molecular weight of 435.05 g/mol. Its IUPAC name is (2S)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
PubChem CID51680159
Molecular FormulaC25H39ClN2O2
Molecular Weight435.05 g/mol
Exact Mass434.27
IUPAC Name(2S)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](OCC[C@H](O)CN1CCN(Cc3ccc(Cl)cc3)CC1)C2
InChIInChI=1S/C25H39ClN2O2/c1-24(2)20-8-10-25(24,3)23(16-20)30-15-9-22(29)18-28-13-11-27(12-14-28)17-19-4-6-21(26)7-5-19/h4-7,20,22-23,29H,8-18H2,1-3H3/t20-,22+,23-,25+/m1/s1
InChIKeySLGAZMNXJUEMDL-SJHORNLWSA-N
XLogP4.44
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.05
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol?
The IUPAC name of (2S)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol (CID 51680159) is (2S)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol.
What is the SMILES notation for (2S)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol?
The canonical SMILES for (2S)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol is CC1(C)[C@@H]2CC[C@@]1(C)[C@H](OCC[C@H](O)CN1CCN(Cc3ccc(Cl)cc3)CC1)C2.
What is the InChIKey of (2S)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol?
The InChIKey is SLGAZMNXJUEMDL-SJHORNLWSA-N. The full InChI is InChI=1S/C25H39ClN2O2/c1-24(2)20-8-10-25(24,3)23(16-20)30-15-9-22(29)18-28-13-11-27(12-14-28)17-19-4-6-21(26)7-5-19/h4-7,20,22-23,29H,8-18H2,1-3H3/t20-,22+,23-,25+/m1/s1.
What are the key properties of (2S)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol?
(2S)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol has a molecular weight of 435.05 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol is sourced from PubChem (CID 51680159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).