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

C28H35N3O2S — CID 152768475

IUPAC[(3R,4R)-4-[3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-3-yl]methanol
SMILESCOc1ccc2nccc(C(CCC3CCN(CC#Cc4cccs4)C[C@@H]3CO)N(C)C)c2c1
InChIInChI=1S/C28H35N3O2S/c1-30(2)28(25-12-14-29-27-10-9-23(33-3)18-26(25)27)11-8-21-13-16-31(19-22(21)20-32)15-4-6-24-7-5-17-34-24/h5,7,9-10,12,14,17-18,21-22,28,32H,8,11,13,15-16,19-20H2,1-3H3/t21?,22-,28?/m1/s1
InChIKeyDNMLECFMBLFXIO-ZMJILXOLSA-N
MW477.67 g/mol
LogP4.67
Rot. Bonds8

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

[(3R,4R)-4-[3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-3-yl]methanol (PubChem CID 152768475) has the molecular formula C28H35N3O2S and a molecular weight of 477.67 g/mol. Its IUPAC name is [(3R,4R)-4-[3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4R)-4-[3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-3-yl]methanol
PubChem CID152768475
Molecular FormulaC28H35N3O2S
Molecular Weight477.67 g/mol
Exact Mass477.24
IUPAC Name[(3R,4R)-4-[3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-3-yl]methanol
SMILESCOc1ccc2nccc(C(CCC3CCN(CC#Cc4cccs4)C[C@@H]3CO)N(C)C)c2c1
InChIInChI=1S/C28H35N3O2S/c1-30(2)28(25-12-14-29-27-10-9-23(33-3)18-26(25)27)11-8-21-13-16-31(19-22(21)20-32)15-4-6-24-7-5-17-34-24/h5,7,9-10,12,14,17-18,21-22,28,32H,8,11,13,15-16,19-20H2,1-3H3/t21?,22-,28?/m1/s1
InChIKeyDNMLECFMBLFXIO-ZMJILXOLSA-N
XLogP4.67
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.67
LogP ≤ 54.67
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

2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-3-yl]acetic acid
CID 69353109
2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-3-yl]acetic acid
CID 21347051
(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidine-3-carboxylic acid
CID 21347762
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
[(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
(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
2-[(3R,4R)-4-[(3R)-3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]-3-(hydroxymethyl)piperidin-1-yl]-1-pyridin-2-ylethanethione
CID 91078129
2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-3-yl]acetic acid
CID 21347707
(1S)-3-[(3R,4R)-3-(hydroxymethyl)-1-(3-thiophen-3-ylprop-2-ynyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol
CID 69355262
2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-3-yl]acetate
CID 21347706
[(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

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-[3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-3-yl]methanol?
The IUPAC name of [(3R,4R)-4-[3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-3-yl]methanol (CID 152768475) is [(3R,4R)-4-[3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-3-yl]methanol.
What is the SMILES notation for [(3R,4R)-4-[3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-3-yl]methanol?
The canonical SMILES for [(3R,4R)-4-[3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-3-yl]methanol is COc1ccc2nccc(C(CCC3CCN(CC#Cc4cccs4)C[C@@H]3CO)N(C)C)c2c1.
What is the InChIKey of [(3R,4R)-4-[3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-3-yl]methanol?
The InChIKey is DNMLECFMBLFXIO-ZMJILXOLSA-N. The full InChI is InChI=1S/C28H35N3O2S/c1-30(2)28(25-12-14-29-27-10-9-23(33-3)18-26(25)27)11-8-21-13-16-31(19-22(21)20-32)15-4-6-24-7-5-17-34-24/h5,7,9-10,12,14,17-18,21-22,28,32H,8,11,13,15-16,19-20H2,1-3H3/t21?,22-,28?/m1/s1.
What are the key properties of [(3R,4R)-4-[3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-3-yl]methanol?
[(3R,4R)-4-[3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-3-yl]methanol has a molecular weight of 477.67 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-[3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-3-yl]methanol is sourced from PubChem (CID 152768475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).