4-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]-1-pyridin-3-ylbutan-1-ol;hydrochloride

C28H43ClN2O2 — CID 155526154

IUPAC4-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]-1-pyridin-3-ylbutan-1-ol;hydrochloride
SMILESCCCCCCCCc1ccc([C@H]2CCN[C@@H]2COCCCC(O)c2cccnc2)cc1.Cl
InChIInChI=1S/C28H42N2O2.ClH/c1-2-3-4-5-6-7-10-23-13-15-24(16-14-23)26-17-19-30-27(26)22-32-20-9-12-28(31)25-11-8-18-29-21-25;/h8,11,13-16,18,21,26-28,30-31H,2-7,9-10,12,17,19-20,22H2,1H3;1H/t26-,27-,28?;/m1./s1
InChIKeyTWAKRWVZJQOQAV-UWAWSIKCSA-N
MW475.12 g/mol
LogP6.38
Rot. Bonds15

About 4-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]-1-pyridin-3-ylbutan-1-ol;hydrochloride

4-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]-1-pyridin-3-ylbutan-1-ol;hydrochloride (PubChem CID 155526154) has the molecular formula C28H43ClN2O2 and a molecular weight of 475.12 g/mol. Its IUPAC name is 4-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]-1-pyridin-3-ylbutan-1-ol;hydrochloride.

Molecular Properties

Compound Name4-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]-1-pyridin-3-ylbutan-1-ol;hydrochloride
PubChem CID155526154
Molecular FormulaC28H43ClN2O2
Molecular Weight475.12 g/mol
Exact Mass474.30
IUPAC Name4-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]-1-pyridin-3-ylbutan-1-ol;hydrochloride
SMILESCCCCCCCCc1ccc([C@H]2CCN[C@@H]2COCCCC(O)c2cccnc2)cc1.Cl
InChIInChI=1S/C28H42N2O2.ClH/c1-2-3-4-5-6-7-10-23-13-15-24(16-14-23)26-17-19-30-27(26)22-32-20-9-12-28(31)25-11-8-18-29-21-25;/h8,11,13-16,18,21,26-28,30-31H,2-7,9-10,12,17,19-20,22H2,1H3;1H/t26-,27-,28?;/m1./s1
InChIKeyTWAKRWVZJQOQAV-UWAWSIKCSA-N
XLogP6.38
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.12
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]-1-pyridin-3-ylbutan-1-ol;hydrochloride?
The IUPAC name of 4-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]-1-pyridin-3-ylbutan-1-ol;hydrochloride (CID 155526154) is 4-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]-1-pyridin-3-ylbutan-1-ol;hydrochloride.
What is the SMILES notation for 4-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]-1-pyridin-3-ylbutan-1-ol;hydrochloride?
The canonical SMILES for 4-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]-1-pyridin-3-ylbutan-1-ol;hydrochloride is CCCCCCCCc1ccc([C@H]2CCN[C@@H]2COCCCC(O)c2cccnc2)cc1.Cl.
What is the InChIKey of 4-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]-1-pyridin-3-ylbutan-1-ol;hydrochloride?
The InChIKey is TWAKRWVZJQOQAV-UWAWSIKCSA-N. The full InChI is InChI=1S/C28H42N2O2.ClH/c1-2-3-4-5-6-7-10-23-13-15-24(16-14-23)26-17-19-30-27(26)22-32-20-9-12-28(31)25-11-8-18-29-21-25;/h8,11,13-16,18,21,26-28,30-31H,2-7,9-10,12,17,19-20,22H2,1H3;1H/t26-,27-,28?;/m1./s1.
What are the key properties of 4-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]-1-pyridin-3-ylbutan-1-ol;hydrochloride?
4-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]-1-pyridin-3-ylbutan-1-ol;hydrochloride has a molecular weight of 475.12 g/mol, XLogP of 6.38, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]-1-pyridin-3-ylbutan-1-ol;hydrochloride is sourced from PubChem (CID 155526154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).