[(3R,4R)-1-[3-(2-fluorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]methanol

C28H31FN2O2 — CID 69353999

IUPAC[(3R,4R)-1-[3-(2-fluorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]methanol
SMILESCOc1ccc2nccc(CCC[C@@H]3CCN(CC#Cc4ccccc4F)C[C@@H]3CO)c2c1
InChIInChI=1S/C28H31FN2O2/c1-33-25-11-12-28-26(18-25)22(13-15-30-28)8-4-7-21-14-17-31(19-24(21)20-32)16-5-9-23-6-2-3-10-27(23)29/h2-3,6,10-13,15,18,21,24,32H,4,7-8,14,16-17,19-20H2,1H3/t21-,24-/m1/s1
InChIKeyCBTHURFFMXCCFW-ZJSXRUAMSA-N
MW446.57 g/mol
LogP4.69
Rot. Bonds7

About [(3R,4R)-1-[3-(2-fluorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]methanol

[(3R,4R)-1-[3-(2-fluorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]methanol (PubChem CID 69353999) has the molecular formula C28H31FN2O2 and a molecular weight of 446.57 g/mol. Its IUPAC name is [(3R,4R)-1-[3-(2-fluorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4R)-1-[3-(2-fluorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]methanol
PubChem CID69353999
Molecular FormulaC28H31FN2O2
Molecular Weight446.57 g/mol
Exact Mass446.24
IUPAC Name[(3R,4R)-1-[3-(2-fluorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]methanol
SMILESCOc1ccc2nccc(CCC[C@@H]3CCN(CC#Cc4ccccc4F)C[C@@H]3CO)c2c1
InChIInChI=1S/C28H31FN2O2/c1-33-25-11-12-28-26(18-25)22(13-15-30-28)8-4-7-21-14-17-31(19-24(21)20-32)16-5-9-23-6-2-3-10-27(23)29/h2-3,6,10-13,15,18,21,24,32H,4,7-8,14,16-17,19-20H2,1H3/t21-,24-/m1/s1
InChIKeyCBTHURFFMXCCFW-ZJSXRUAMSA-N
XLogP4.69
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4R)-1-[3-(2,6-difluorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]methanol
CID 69354809
[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-fluorophenyl)prop-2-ynyl]piperidin-3-yl]methanol
CID 69354309
[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-fluorophenyl)prop-2-ynyl]piperidin-3-yl]methanol
CID 69354307
2-[(3R,4R)-1-[3-(2-cyano-3-fluorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
CID 70175649
3-[(3R,4R)-1-[3-(2-chlorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70172758
[(3R,4R)-1-[3-(2,3-difluorophenyl)prop-2-ynyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]methanol
CID 69353884
(1S)-3-[(3R,4R)-1-[3-(2,3-difluorophenyl)prop-2-ynyl]-3-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol
CID 69354492
3-[1-[3-(2,3-dichlorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 22455024
3-[1-[3-(3,4-difluorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 22454965
3-[(3R,4R)-1-[3-(3,4-difluorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70174983
[1-[2-[(3-fluoro-2-pyridinyl)sulfanyl]propyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]methanol
CID 22455800
3-[1-[3-(3-methoxyphenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 22453481

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-[3-(2-fluorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]methanol?
The IUPAC name of [(3R,4R)-1-[3-(2-fluorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]methanol (CID 69353999) is [(3R,4R)-1-[3-(2-fluorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]methanol.
What is the SMILES notation for [(3R,4R)-1-[3-(2-fluorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]methanol?
The canonical SMILES for [(3R,4R)-1-[3-(2-fluorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]methanol is COc1ccc2nccc(CCC[C@@H]3CCN(CC#Cc4ccccc4F)C[C@@H]3CO)c2c1.
What is the InChIKey of [(3R,4R)-1-[3-(2-fluorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]methanol?
The InChIKey is CBTHURFFMXCCFW-ZJSXRUAMSA-N. The full InChI is InChI=1S/C28H31FN2O2/c1-33-25-11-12-28-26(18-25)22(13-15-30-28)8-4-7-21-14-17-31(19-24(21)20-32)16-5-9-23-6-2-3-10-27(23)29/h2-3,6,10-13,15,18,21,24,32H,4,7-8,14,16-17,19-20H2,1H3/t21-,24-/m1/s1.
What are the key properties of [(3R,4R)-1-[3-(2-fluorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]methanol?
[(3R,4R)-1-[3-(2-fluorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]methanol has a molecular weight of 446.57 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-[3-(2-fluorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]methanol is sourced from PubChem (CID 69353999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).