2-bromo-5-(4-methoxypiperidin-4-yl)pyridine;2-[4-(6-bromo-3-pyridinyl)-4-methoxypiperidin-1-yl]propan-1-ol;1-hydroxypropan-2-one

C28H42Br2N4O5 — CID 161482475

IUPAC2-bromo-5-(4-methoxypiperidin-4-yl)pyridine;2-[4-(6-bromo-3-pyridinyl)-4-methoxypiperidin-1-yl]propan-1-ol;1-hydroxypropan-2-one
SMILESCC(=O)CO.COC1(c2ccc(Br)nc2)CCN(C(C)CO)CC1.COC1(c2ccc(Br)nc2)CCNCC1
InChIInChI=1S/C14H21BrN2O2.C11H15BrN2O.C3H6O2/c1-11(10-18)17-7-5-14(19-2,6-8-17)12-3-4-13(15)16-9-12;1-15-11(4-6-13-7-5-11)9-2-3-10(12)14-8-9;1-3(5)2-4/h3-4,9,11,18H,5-8,10H2,1-2H3;2-3,8,13H,4-7H2,1H3;4H,2H2,1H3
InChIKeyWENWMEQMERTLDT-UHFFFAOYSA-N
MW674.48 g/mol
LogP3.80
Rot. Bonds7

About 2-bromo-5-(4-methoxypiperidin-4-yl)pyridine;2-[4-(6-bromo-3-pyridinyl)-4-methoxypiperidin-1-yl]propan-1-ol;1-hydroxypropan-2-one

2-bromo-5-(4-methoxypiperidin-4-yl)pyridine;2-[4-(6-bromo-3-pyridinyl)-4-methoxypiperidin-1-yl]propan-1-ol;1-hydroxypropan-2-one (PubChem CID 161482475) has the molecular formula C28H42Br2N4O5 and a molecular weight of 674.48 g/mol. Its IUPAC name is 2-bromo-5-(4-methoxypiperidin-4-yl)pyridine;2-[4-(6-bromo-3-pyridinyl)-4-methoxypiperidin-1-yl]propan-1-ol;1-hydroxypropan-2-one.

Molecular Properties

Compound Name2-bromo-5-(4-methoxypiperidin-4-yl)pyridine;2-[4-(6-bromo-3-pyridinyl)-4-methoxypiperidin-1-yl]propan-1-ol;1-hydroxypropan-2-one
PubChem CID161482475
Molecular FormulaC28H42Br2N4O5
Molecular Weight674.48 g/mol
Exact Mass672.15
IUPAC Name2-bromo-5-(4-methoxypiperidin-4-yl)pyridine;2-[4-(6-bromo-3-pyridinyl)-4-methoxypiperidin-1-yl]propan-1-ol;1-hydroxypropan-2-one
SMILESCC(=O)CO.COC1(c2ccc(Br)nc2)CCN(C(C)CO)CC1.COC1(c2ccc(Br)nc2)CCNCC1
InChIInChI=1S/C14H21BrN2O2.C11H15BrN2O.C3H6O2/c1-11(10-18)17-7-5-14(19-2,6-8-17)12-3-4-13(15)16-9-12;1-15-11(4-6-13-7-5-11)9-2-3-10(12)14-8-9;1-3(5)2-4/h3-4,9,11,18H,5-8,10H2,1-2H3;2-3,8,13H,4-7H2,1H3;4H,2H2,1H3
InChIKeyWENWMEQMERTLDT-UHFFFAOYSA-N
XLogP3.80
TPSA117.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.48
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-bromo-5-(4-methoxypiperidin-4-yl)pyridine;2-[4-(6-bromo-3-pyridinyl)-4-methoxypiperidin-1-yl]propan-1-ol;1-hydroxypropan-2-one with MolForge

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Related Compounds

2-bromo-5-[1-[(2R)-butan-2-yl]-4-methoxypiperidin-4-yl]pyridine
CID 165370920
4-(4-bromophenyl)-4-methoxypiperidine;4-(4-bromophenyl)-4-methoxy-1-propan-2-ylpiperidine
CID 159130544
2-bromo-5-(1-methoxycyclohexyl)pyridine;1-(6-bromo-3-pyridinyl)cyclohexan-1-ol
CID 162219012
4-(4-bromo-3-fluorophenyl)-4-methoxypiperidine;4-(4-bromo-3-fluorophenyl)-4-methoxy-1-propan-2-ylpiperidine;2-iodopropane
CID 162172199
2-bromo-5-(3-methyl-1-bicyclo[1.1.1]pentanyl)pyridine
CID 172993557
4-(4-fluorophenyl)-4-methoxypiperidine
CID 68567119
1-[(1S)-1-(6-bromo-3-pyridinyl)-2-methylbutyl]piperazine
CID 171305224
1-(6-bromo-3-pyridinyl)cyclopropane-1-carboxylic acid
CID 71743266
ethane;4-methoxy-4-phenylpiperidine
CID 144662797
1-[(1R)-1-(6-bromo-3-pyridinyl)-4-methylpentyl]piperazine;dihydrochloride
CID 171310842
1-(4-methoxy-4-phenylpiperidin-1-yl)ethanone
CID 126758606
2-(1-methoxycyclohexyl)-1H-imidazole-5-carboxylic acid
CID 116777785

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(4-methoxypiperidin-4-yl)pyridine;2-[4-(6-bromo-3-pyridinyl)-4-methoxypiperidin-1-yl]propan-1-ol;1-hydroxypropan-2-one?
The IUPAC name of 2-bromo-5-(4-methoxypiperidin-4-yl)pyridine;2-[4-(6-bromo-3-pyridinyl)-4-methoxypiperidin-1-yl]propan-1-ol;1-hydroxypropan-2-one (CID 161482475) is 2-bromo-5-(4-methoxypiperidin-4-yl)pyridine;2-[4-(6-bromo-3-pyridinyl)-4-methoxypiperidin-1-yl]propan-1-ol;1-hydroxypropan-2-one.
What is the SMILES notation for 2-bromo-5-(4-methoxypiperidin-4-yl)pyridine;2-[4-(6-bromo-3-pyridinyl)-4-methoxypiperidin-1-yl]propan-1-ol;1-hydroxypropan-2-one?
The canonical SMILES for 2-bromo-5-(4-methoxypiperidin-4-yl)pyridine;2-[4-(6-bromo-3-pyridinyl)-4-methoxypiperidin-1-yl]propan-1-ol;1-hydroxypropan-2-one is CC(=O)CO.COC1(c2ccc(Br)nc2)CCN(C(C)CO)CC1.COC1(c2ccc(Br)nc2)CCNCC1.
What is the InChIKey of 2-bromo-5-(4-methoxypiperidin-4-yl)pyridine;2-[4-(6-bromo-3-pyridinyl)-4-methoxypiperidin-1-yl]propan-1-ol;1-hydroxypropan-2-one?
The InChIKey is WENWMEQMERTLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2.C11H15BrN2O.C3H6O2/c1-11(10-18)17-7-5-14(19-2,6-8-17)12-3-4-13(15)16-9-12;1-15-11(4-6-13-7-5-11)9-2-3-10(12)14-8-9;1-3(5)2-4/h3-4,9,11,18H,5-8,10H2,1-2H3;2-3,8,13H,4-7H2,1H3;4H,2H2,1H3.
What are the key properties of 2-bromo-5-(4-methoxypiperidin-4-yl)pyridine;2-[4-(6-bromo-3-pyridinyl)-4-methoxypiperidin-1-yl]propan-1-ol;1-hydroxypropan-2-one?
2-bromo-5-(4-methoxypiperidin-4-yl)pyridine;2-[4-(6-bromo-3-pyridinyl)-4-methoxypiperidin-1-yl]propan-1-ol;1-hydroxypropan-2-one has a molecular weight of 674.48 g/mol, XLogP of 3.80, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(4-methoxypiperidin-4-yl)pyridine;2-[4-(6-bromo-3-pyridinyl)-4-methoxypiperidin-1-yl]propan-1-ol;1-hydroxypropan-2-one is sourced from PubChem (CID 161482475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).