2-[(3R,4R)-4-[(3R)-3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]-3-(hydroxymethyl)piperidin-1-yl]-1-pyridin-2-ylethanethione

C28H36N4O2S — CID 91078129

IUPAC2-[(3R,4R)-4-[(3R)-3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]-3-(hydroxymethyl)piperidin-1-yl]-1-pyridin-2-ylethanethione
SMILESCOc1ccc2nccc([C@@H](CCC3CCN(CC(=S)c4ccccn4)C[C@@H]3CO)N(C)C)c2c1
InChIInChI=1S/C28H36N4O2S/c1-31(2)27(23-11-14-30-25-9-8-22(34-3)16-24(23)25)10-7-20-12-15-32(17-21(20)19-33)18-28(35)26-6-4-5-13-29-26/h4-6,8-9,11,13-14,16,20-21,27,33H,7,10,12,15,17-19H2,1-3H3/t20?,21-,27-/m1/s1
InChIKeyPLNRPYQJXYZMHS-HUXCXIQZSA-N
MW492.69 g/mol
LogP4.37
Rot. Bonds10

About 2-[(3R,4R)-4-[(3R)-3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]-3-(hydroxymethyl)piperidin-1-yl]-1-pyridin-2-ylethanethione

2-[(3R,4R)-4-[(3R)-3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]-3-(hydroxymethyl)piperidin-1-yl]-1-pyridin-2-ylethanethione (PubChem CID 91078129) has the molecular formula C28H36N4O2S and a molecular weight of 492.69 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[(3R)-3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]-3-(hydroxymethyl)piperidin-1-yl]-1-pyridin-2-ylethanethione.

Molecular Properties

Compound Name2-[(3R,4R)-4-[(3R)-3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]-3-(hydroxymethyl)piperidin-1-yl]-1-pyridin-2-ylethanethione
PubChem CID91078129
Molecular FormulaC28H36N4O2S
Molecular Weight492.69 g/mol
Exact Mass492.26
IUPAC Name2-[(3R,4R)-4-[(3R)-3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]-3-(hydroxymethyl)piperidin-1-yl]-1-pyridin-2-ylethanethione
SMILESCOc1ccc2nccc([C@@H](CCC3CCN(CC(=S)c4ccccn4)C[C@@H]3CO)N(C)C)c2c1
InChIInChI=1S/C28H36N4O2S/c1-31(2)27(23-11-14-30-25-9-8-22(34-3)16-24(23)25)10-7-20-12-15-32(17-21(20)19-33)18-28(35)26-6-4-5-13-29-26/h4-6,8-9,11,13-14,16,20-21,27,33H,7,10,12,15,17-19H2,1-3H3/t20?,21-,27-/m1/s1
InChIKeyPLNRPYQJXYZMHS-HUXCXIQZSA-N
XLogP4.37
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.69
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(3R,4R)-4-[3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-3-yl]methanol
CID 152768475
[(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
(1R)-3-[(3R,4R)-3-(hydroxymethyl)-1-(3-phenylprop-2-ynyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol
CID 21346542
2-[(3R,4R)-1-[3-(3,5-difluorophenyl)prop-2-ynyl]-4-[3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
CID 152768495
(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-phenylsulfanylpropyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol
CID 21346543
3-[(3R,4R)-3-(hydroxymethyl)-1-[3-(2-methoxyphenyl)prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol
CID 69353698
3-[(3R,4R)-3-(hydroxymethyl)-1-[3-(1,3-thiazol-4-yl)prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol
CID 69353480
(1S)-3-[(3R,4R)-3-(hydroxymethyl)-1-[3-(1,3-thiazol-4-yl)prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol
CID 69353483
[(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
(1R)-3-[(3R,4R)-1-[2-(2-fluorophenyl)sulfanylethyl]-3-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol
CID 21346457
[(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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-[(3R)-3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]-3-(hydroxymethyl)piperidin-1-yl]-1-pyridin-2-ylethanethione?
The IUPAC name of 2-[(3R,4R)-4-[(3R)-3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]-3-(hydroxymethyl)piperidin-1-yl]-1-pyridin-2-ylethanethione (CID 91078129) is 2-[(3R,4R)-4-[(3R)-3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]-3-(hydroxymethyl)piperidin-1-yl]-1-pyridin-2-ylethanethione.
What is the SMILES notation for 2-[(3R,4R)-4-[(3R)-3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]-3-(hydroxymethyl)piperidin-1-yl]-1-pyridin-2-ylethanethione?
The canonical SMILES for 2-[(3R,4R)-4-[(3R)-3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]-3-(hydroxymethyl)piperidin-1-yl]-1-pyridin-2-ylethanethione is COc1ccc2nccc([C@@H](CCC3CCN(CC(=S)c4ccccn4)C[C@@H]3CO)N(C)C)c2c1.
What is the InChIKey of 2-[(3R,4R)-4-[(3R)-3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]-3-(hydroxymethyl)piperidin-1-yl]-1-pyridin-2-ylethanethione?
The InChIKey is PLNRPYQJXYZMHS-HUXCXIQZSA-N. The full InChI is InChI=1S/C28H36N4O2S/c1-31(2)27(23-11-14-30-25-9-8-22(34-3)16-24(23)25)10-7-20-12-15-32(17-21(20)19-33)18-28(35)26-6-4-5-13-29-26/h4-6,8-9,11,13-14,16,20-21,27,33H,7,10,12,15,17-19H2,1-3H3/t20?,21-,27-/m1/s1.
What are the key properties of 2-[(3R,4R)-4-[(3R)-3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]-3-(hydroxymethyl)piperidin-1-yl]-1-pyridin-2-ylethanethione?
2-[(3R,4R)-4-[(3R)-3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]-3-(hydroxymethyl)piperidin-1-yl]-1-pyridin-2-ylethanethione has a molecular weight of 492.69 g/mol, XLogP of 4.37, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-4-[(3R)-3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]-3-(hydroxymethyl)piperidin-1-yl]-1-pyridin-2-ylethanethione is sourced from PubChem (CID 91078129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).