(2S)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol

C25H39ClN2O2 — CID 125027344

IUPAC(2S)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
SMILESCc1ccc(Cl)cc1N1CCN(C[C@@H](O)CCO[C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)CC1
InChIInChI=1S/C25H39ClN2O2/c1-18-5-6-20(26)16-22(18)28-12-10-27(11-13-28)17-21(29)8-14-30-23-15-19-7-9-25(23,4)24(19,2)3/h5-6,16,19,21,23,29H,7-15,17H2,1-4H3/t19-,21+,23-,25-/m1/s1
InChIKeyJWVAOALUHCXZOL-RIPRBREISA-N
MW435.05 g/mol
LogP4.75
Rot. Bonds7

About (2S)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol

(2S)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol (PubChem CID 125027344) has the molecular formula C25H39ClN2O2 and a molecular weight of 435.05 g/mol. Its IUPAC name is (2S)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
PubChem CID125027344
Molecular FormulaC25H39ClN2O2
Molecular Weight435.05 g/mol
Exact Mass434.27
IUPAC Name(2S)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
SMILESCc1ccc(Cl)cc1N1CCN(C[C@@H](O)CCO[C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)CC1
InChIInChI=1S/C25H39ClN2O2/c1-18-5-6-20(26)16-22(18)28-12-10-27(11-13-28)17-21(29)8-14-30-23-15-19-7-9-25(23,4)24(19,2)3/h5-6,16,19,21,23,29H,7-15,17H2,1-4H3/t19-,21+,23-,25-/m1/s1
InChIKeyJWVAOALUHCXZOL-RIPRBREISA-N
XLogP4.75
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.05
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-[[(1S,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-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol?
The IUPAC name of (2S)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol (CID 125027344) is (2S)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-[[(1S,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-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol?
The canonical SMILES for (2S)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol is Cc1ccc(Cl)cc1N1CCN(C[C@@H](O)CCO[C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)CC1.
What is the InChIKey of (2S)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol?
The InChIKey is JWVAOALUHCXZOL-RIPRBREISA-N. The full InChI is InChI=1S/C25H39ClN2O2/c1-18-5-6-20(26)16-22(18)28-12-10-27(11-13-28)17-21(29)8-14-30-23-15-19-7-9-25(23,4)24(19,2)3/h5-6,16,19,21,23,29H,7-15,17H2,1-4H3/t19-,21+,23-,25-/m1/s1.
What are the key properties of (2S)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol?
(2S)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-[[(1S,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 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol is sourced from PubChem (CID 125027344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).