[(2R)-1-[[4-[2-(4-pentylphenyl)ethynyl]phenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride

C25H32ClNO — CID 162644638

IUPAC[(2R)-1-[[4-[2-(4-pentylphenyl)ethynyl]phenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride
SMILESCCCCCc1ccc(C#Cc2ccc(CN3CCC[C@@H]3CO)cc2)cc1.Cl
InChIInChI=1S/C25H31NO.ClH/c1-2-3-4-6-21-8-10-22(11-9-21)12-13-23-14-16-24(17-15-23)19-26-18-5-7-25(26)20-27;/h8-11,14-17,25,27H,2-7,18-20H2,1H3;1H/t25-;/m1./s1
InChIKeyABTJVWOOEOMVBH-VQIWEWKSSA-N
MW397.99 g/mol
LogP5.20
Rot. Bonds7

About [(2R)-1-[[4-[2-(4-pentylphenyl)ethynyl]phenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride

[(2R)-1-[[4-[2-(4-pentylphenyl)ethynyl]phenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride (PubChem CID 162644638) has the molecular formula C25H32ClNO and a molecular weight of 397.99 g/mol. Its IUPAC name is [(2R)-1-[[4-[2-(4-pentylphenyl)ethynyl]phenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride.

Molecular Properties

Compound Name[(2R)-1-[[4-[2-(4-pentylphenyl)ethynyl]phenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride
PubChem CID162644638
Molecular FormulaC25H32ClNO
Molecular Weight397.99 g/mol
Exact Mass397.22
IUPAC Name[(2R)-1-[[4-[2-(4-pentylphenyl)ethynyl]phenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride
SMILESCCCCCc1ccc(C#Cc2ccc(CN3CCC[C@@H]3CO)cc2)cc1.Cl
InChIInChI=1S/C25H31NO.ClH/c1-2-3-4-6-21-8-10-22(11-9-21)12-13-23-14-16-24(17-15-23)19-26-18-5-7-25(26)20-27;/h8-11,14-17,25,27H,2-7,18-20H2,1H3;1H/t25-;/m1./s1
InChIKeyABTJVWOOEOMVBH-VQIWEWKSSA-N
XLogP5.20
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.99
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(2R)-1-[[4-[2-(4-pentylphenyl)ethynyl]phenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[4-[2-(4-pentylphenyl)ethynyl]phenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride?
The IUPAC name of [(2R)-1-[[4-[2-(4-pentylphenyl)ethynyl]phenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride (CID 162644638) is [(2R)-1-[[4-[2-(4-pentylphenyl)ethynyl]phenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride.
What is the SMILES notation for [(2R)-1-[[4-[2-(4-pentylphenyl)ethynyl]phenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride?
The canonical SMILES for [(2R)-1-[[4-[2-(4-pentylphenyl)ethynyl]phenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride is CCCCCc1ccc(C#Cc2ccc(CN3CCC[C@@H]3CO)cc2)cc1.Cl.
What is the InChIKey of [(2R)-1-[[4-[2-(4-pentylphenyl)ethynyl]phenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride?
The InChIKey is ABTJVWOOEOMVBH-VQIWEWKSSA-N. The full InChI is InChI=1S/C25H31NO.ClH/c1-2-3-4-6-21-8-10-22(11-9-21)12-13-23-14-16-24(17-15-23)19-26-18-5-7-25(26)20-27;/h8-11,14-17,25,27H,2-7,18-20H2,1H3;1H/t25-;/m1./s1.
What are the key properties of [(2R)-1-[[4-[2-(4-pentylphenyl)ethynyl]phenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride?
[(2R)-1-[[4-[2-(4-pentylphenyl)ethynyl]phenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride has a molecular weight of 397.99 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[4-[2-(4-pentylphenyl)ethynyl]phenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride is sourced from PubChem (CID 162644638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).