[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-2-ylprop-2-ynyl)piperidin-3-yl]methanol

C26H29FN4O2 — CID 69355497

IUPAC[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-2-ylprop-2-ynyl)piperidin-3-yl]methanol
SMILESCOc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CC#Cc4ncccn4)C[C@@H]3CO)c2c1
InChIInChI=1S/C26H29FN4O2/c1-33-21-6-8-25-23(16-21)22(9-13-28-25)24(27)7-5-19-10-15-31(17-20(19)18-32)14-2-4-26-29-11-3-12-30-26/h3,6,8-9,11-13,16,19-20,24,32H,5,7,10,14-15,17-18H2,1H3/t19-,20-,24-/m1/s1
InChIKeyQMJGPYDMHBOQPJ-YOSAUDMPSA-N
MW448.54 g/mol
LogP3.81
Rot. Bonds7

About [(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-2-ylprop-2-ynyl)piperidin-3-yl]methanol

[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-2-ylprop-2-ynyl)piperidin-3-yl]methanol (PubChem CID 69355497) has the molecular formula C26H29FN4O2 and a molecular weight of 448.54 g/mol. Its IUPAC name is [(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-2-ylprop-2-ynyl)piperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-2-ylprop-2-ynyl)piperidin-3-yl]methanol
PubChem CID69355497
Molecular FormulaC26H29FN4O2
Molecular Weight448.54 g/mol
Exact Mass448.23
IUPAC Name[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-2-ylprop-2-ynyl)piperidin-3-yl]methanol
SMILESCOc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CC#Cc4ncccn4)C[C@@H]3CO)c2c1
InChIInChI=1S/C26H29FN4O2/c1-33-21-6-8-25-23(16-21)22(9-13-28-25)24(27)7-5-19-10-15-31(17-20(19)18-32)14-2-4-26-29-11-3-12-30-26/h3,6,8-9,11-13,16,19-20,24,32H,5,7,10,14-15,17-18H2,1H3/t19-,20-,24-/m1/s1
InChIKeyQMJGPYDMHBOQPJ-YOSAUDMPSA-N
XLogP3.81
TPSA71.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(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
[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-methylphenyl)prop-2-ynyl]piperidin-3-yl]methanol
CID 69354019
[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-methylphenyl)prop-2-ynyl]piperidin-3-yl]methanol
CID 69354022
[(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
[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrazin-2-ylprop-2-ynyl)piperidin-3-yl]methanol
CID 69353169
[(3R,4R)-1-[3-(2,5-difluorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]methanol
CID 21346400
2-fluoro-6-[3-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-3-(hydroxymethyl)piperidin-1-yl]prop-1-ynyl]benzonitrile
CID 69353022
N-[4-fluoro-2-[3-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-3-(hydroxymethyl)piperidin-1-yl]prop-1-ynyl]phenyl]acetamide
CID 70174849
(1S)-3-[(3R,4R)-3-(hydroxymethyl)-1-(3-pyridin-4-ylprop-2-ynyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol
CID 69355245
(1R)-3-[(3R,4R)-3-(hydroxymethyl)-1-(3-phenylprop-2-ynyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol
CID 21346542
(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylic acid
CID 21346986

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-2-ylprop-2-ynyl)piperidin-3-yl]methanol?
The IUPAC name of [(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-2-ylprop-2-ynyl)piperidin-3-yl]methanol (CID 69355497) is [(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-2-ylprop-2-ynyl)piperidin-3-yl]methanol.
What is the SMILES notation for [(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-2-ylprop-2-ynyl)piperidin-3-yl]methanol?
The canonical SMILES for [(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-2-ylprop-2-ynyl)piperidin-3-yl]methanol is COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CC#Cc4ncccn4)C[C@@H]3CO)c2c1.
What is the InChIKey of [(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-2-ylprop-2-ynyl)piperidin-3-yl]methanol?
The InChIKey is QMJGPYDMHBOQPJ-YOSAUDMPSA-N. The full InChI is InChI=1S/C26H29FN4O2/c1-33-21-6-8-25-23(16-21)22(9-13-28-25)24(27)7-5-19-10-15-31(17-20(19)18-32)14-2-4-26-29-11-3-12-30-26/h3,6,8-9,11-13,16,19-20,24,32H,5,7,10,14-15,17-18H2,1H3/t19-,20-,24-/m1/s1.
What are the key properties of [(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-2-ylprop-2-ynyl)piperidin-3-yl]methanol?
[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-2-ylprop-2-ynyl)piperidin-3-yl]methanol has a molecular weight of 448.54 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-2-ylprop-2-ynyl)piperidin-3-yl]methanol is sourced from PubChem (CID 69355497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).