(1R)-3-[(3R,4R)-1-[2-(2-fluorophenyl)sulfanylethyl]-3-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol

C27H33FN2O3S — CID 21346457

IUPAC(1R)-3-[(3R,4R)-1-[2-(2-fluorophenyl)sulfanylethyl]-3-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol
SMILESCOc1ccc2nccc([C@H](O)CCC3CCN(CCSc4ccccc4F)C[C@@H]3CO)c2c1
InChIInChI=1S/C27H33FN2O3S/c1-33-21-7-8-25-23(16-21)22(10-12-29-25)26(32)9-6-19-11-13-30(17-20(19)18-31)14-15-34-27-5-3-2-4-24(27)28/h2-5,7-8,10,12,16,19-20,26,31-32H,6,9,11,13-15,17-18H2,1H3/t19?,20-,26-/m1/s1
InChIKeyVEHOBVZOVLBDOW-SICRZLDHSA-N
MW484.64 g/mol
LogP4.92
Rot. Bonds10

About (1R)-3-[(3R,4R)-1-[2-(2-fluorophenyl)sulfanylethyl]-3-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol

(1R)-3-[(3R,4R)-1-[2-(2-fluorophenyl)sulfanylethyl]-3-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol (PubChem CID 21346457) has the molecular formula C27H33FN2O3S and a molecular weight of 484.64 g/mol. Its IUPAC name is (1R)-3-[(3R,4R)-1-[2-(2-fluorophenyl)sulfanylethyl]-3-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol.

Molecular Properties

Compound Name(1R)-3-[(3R,4R)-1-[2-(2-fluorophenyl)sulfanylethyl]-3-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol
PubChem CID21346457
Molecular FormulaC27H33FN2O3S
Molecular Weight484.64 g/mol
Exact Mass484.22
IUPAC Name(1R)-3-[(3R,4R)-1-[2-(2-fluorophenyl)sulfanylethyl]-3-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol
SMILESCOc1ccc2nccc([C@H](O)CCC3CCN(CCSc4ccccc4F)C[C@@H]3CO)c2c1
InChIInChI=1S/C27H33FN2O3S/c1-33-21-7-8-25-23(16-21)22(10-12-29-25)26(32)9-6-19-11-13-30(17-20(19)18-31)14-15-34-27-5-3-2-4-24(27)28/h2-5,7-8,10,12,16,19-20,26,31-32H,6,9,11,13-15,17-18H2,1H3/t19?,20-,26-/m1/s1
InChIKeyVEHOBVZOVLBDOW-SICRZLDHSA-N
XLogP4.92
TPSA65.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(1R)-3-[(3R,4R)-3-(hydroxymethyl)-1-(3-phenylsulfanylpropyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol
CID 21346543
(3R,4R)-1-[3-(2-fluorophenyl)sulfanylpropyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 70176033
3-[1-[2-(2,3-difluorophenyl)sulfanylethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70175608
2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidin-3-yl]acetic acid
CID 70175495
3-[(3S,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidin-3-yl]propanoic acid
CID 70174654
3-[(3S,4R)-1-[2-(2-chlorophenyl)sulfanylethyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70172784
(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-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-3-carboxylic acid
CID 70177047
(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
[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-3-yl]methanol
CID 21346374
[(3R,4R)-1-[2-(4-chlorophenyl)sulfanylethyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]methanol
CID 21346378
[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]methanol
CID 21346413

Frequently Asked Questions

What is the IUPAC name of (1R)-3-[(3R,4R)-1-[2-(2-fluorophenyl)sulfanylethyl]-3-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol?
The IUPAC name of (1R)-3-[(3R,4R)-1-[2-(2-fluorophenyl)sulfanylethyl]-3-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol (CID 21346457) is (1R)-3-[(3R,4R)-1-[2-(2-fluorophenyl)sulfanylethyl]-3-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol.
What is the SMILES notation for (1R)-3-[(3R,4R)-1-[2-(2-fluorophenyl)sulfanylethyl]-3-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol?
The canonical SMILES for (1R)-3-[(3R,4R)-1-[2-(2-fluorophenyl)sulfanylethyl]-3-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol is COc1ccc2nccc([C@H](O)CCC3CCN(CCSc4ccccc4F)C[C@@H]3CO)c2c1.
What is the InChIKey of (1R)-3-[(3R,4R)-1-[2-(2-fluorophenyl)sulfanylethyl]-3-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol?
The InChIKey is VEHOBVZOVLBDOW-SICRZLDHSA-N. The full InChI is InChI=1S/C27H33FN2O3S/c1-33-21-7-8-25-23(16-21)22(10-12-29-25)26(32)9-6-19-11-13-30(17-20(19)18-31)14-15-34-27-5-3-2-4-24(27)28/h2-5,7-8,10,12,16,19-20,26,31-32H,6,9,11,13-15,17-18H2,1H3/t19?,20-,26-/m1/s1.
What are the key properties of (1R)-3-[(3R,4R)-1-[2-(2-fluorophenyl)sulfanylethyl]-3-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol?
(1R)-3-[(3R,4R)-1-[2-(2-fluorophenyl)sulfanylethyl]-3-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol has a molecular weight of 484.64 g/mol, XLogP of 4.92, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-[(3R,4R)-1-[2-(2-fluorophenyl)sulfanylethyl]-3-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol is sourced from PubChem (CID 21346457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).