3-[4-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]butyl]pyridine;hydrochloride

C28H43ClN2O — CID 155539407

IUPAC3-[4-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]butyl]pyridine;hydrochloride
SMILESCCCCCCCCc1ccc([C@H]2CCN[C@@H]2COCCCCc2cccnc2)cc1.Cl
InChIInChI=1S/C28H42N2O.ClH/c1-2-3-4-5-6-7-11-24-14-16-26(17-15-24)27-18-20-30-28(27)23-31-21-9-8-12-25-13-10-19-29-22-25;/h10,13-17,19,22,27-28,30H,2-9,11-12,18,20-21,23H2,1H3;1H/t27-,28-;/m1./s1
InChIKeyRSMXABUKJSQFIQ-LTRMXRMOSA-N
MW459.12 g/mol
LogP6.89
Rot. Bonds15

About 3-[4-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]butyl]pyridine;hydrochloride

3-[4-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]butyl]pyridine;hydrochloride (PubChem CID 155539407) has the molecular formula C28H43ClN2O and a molecular weight of 459.12 g/mol. Its IUPAC name is 3-[4-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]butyl]pyridine;hydrochloride.

Molecular Properties

Compound Name3-[4-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]butyl]pyridine;hydrochloride
PubChem CID155539407
Molecular FormulaC28H43ClN2O
Molecular Weight459.12 g/mol
Exact Mass458.31
IUPAC Name3-[4-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]butyl]pyridine;hydrochloride
SMILESCCCCCCCCc1ccc([C@H]2CCN[C@@H]2COCCCCc2cccnc2)cc1.Cl
InChIInChI=1S/C28H42N2O.ClH/c1-2-3-4-5-6-7-11-24-14-16-26(17-15-24)27-18-20-30-28(27)23-31-21-9-8-12-25-13-10-19-29-22-25;/h10,13-17,19,22,27-28,30H,2-9,11-12,18,20-21,23H2,1H3;1H/t27-,28-;/m1./s1
InChIKeyRSMXABUKJSQFIQ-LTRMXRMOSA-N
XLogP6.89
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.12
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]butyl]pyridine;hydrochloride?
The IUPAC name of 3-[4-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]butyl]pyridine;hydrochloride (CID 155539407) is 3-[4-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]butyl]pyridine;hydrochloride.
What is the SMILES notation for 3-[4-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]butyl]pyridine;hydrochloride?
The canonical SMILES for 3-[4-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]butyl]pyridine;hydrochloride is CCCCCCCCc1ccc([C@H]2CCN[C@@H]2COCCCCc2cccnc2)cc1.Cl.
What is the InChIKey of 3-[4-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]butyl]pyridine;hydrochloride?
The InChIKey is RSMXABUKJSQFIQ-LTRMXRMOSA-N. The full InChI is InChI=1S/C28H42N2O.ClH/c1-2-3-4-5-6-7-11-24-14-16-26(17-15-24)27-18-20-30-28(27)23-31-21-9-8-12-25-13-10-19-29-22-25;/h10,13-17,19,22,27-28,30H,2-9,11-12,18,20-21,23H2,1H3;1H/t27-,28-;/m1./s1.
What are the key properties of 3-[4-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]butyl]pyridine;hydrochloride?
3-[4-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]butyl]pyridine;hydrochloride has a molecular weight of 459.12 g/mol, XLogP of 6.89, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]butyl]pyridine;hydrochloride is sourced from PubChem (CID 155539407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).