[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-(2,6-dipyridin-2-yl-4-pyridinyl)methanone

C27H23BrN4O2 — CID 171673557

IUPAC[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-(2,6-dipyridin-2-yl-4-pyridinyl)methanone
SMILESO=C(c1cc(-c2ccccn2)nc(-c2ccccn2)c1)N1CCC(O)(c2ccc(Br)cc2)CC1
InChIInChI=1S/C27H23BrN4O2/c28-21-9-7-20(8-10-21)27(34)11-15-32(16-12-27)26(33)19-17-24(22-5-1-3-13-29-22)31-25(18-19)23-6-2-4-14-30-23/h1-10,13-14,17-18,34H,11-12,15-16H2
InChIKeySZNRBMHJVXWUOE-UHFFFAOYSA-N
MW515.41 g/mol
LogP5.09
Rot. Bonds4

About [4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-(2,6-dipyridin-2-yl-4-pyridinyl)methanone

[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-(2,6-dipyridin-2-yl-4-pyridinyl)methanone (PubChem CID 171673557) has the molecular formula C27H23BrN4O2 and a molecular weight of 515.41 g/mol. Its IUPAC name is [4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-(2,6-dipyridin-2-yl-4-pyridinyl)methanone.

Molecular Properties

Compound Name[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-(2,6-dipyridin-2-yl-4-pyridinyl)methanone
PubChem CID171673557
Molecular FormulaC27H23BrN4O2
Molecular Weight515.41 g/mol
Exact Mass514.10
IUPAC Name[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-(2,6-dipyridin-2-yl-4-pyridinyl)methanone
SMILESO=C(c1cc(-c2ccccn2)nc(-c2ccccn2)c1)N1CCC(O)(c2ccc(Br)cc2)CC1
InChIInChI=1S/C27H23BrN4O2/c28-21-9-7-20(8-10-21)27(34)11-15-32(16-12-27)26(33)19-17-24(22-5-1-3-13-29-22)31-25(18-19)23-6-2-4-14-30-23/h1-10,13-14,17-18,34H,11-12,15-16H2
InChIKeySZNRBMHJVXWUOE-UHFFFAOYSA-N
XLogP5.09
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.41
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-[4-(4-bromophenyl)-4-hydroxypiperidine-1-carbonyl]-2-methylphenyl]-1-phenylmethanesulfonamide
CID 68943973
(3-bromophenyl)-[4-(3-pyridin-2-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone
CID 50799842
[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-(2,3-dimethylquinoxalin-6-yl)methanone
CID 71704467
N-[4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide
CID 68849773
1-[5-[4-(4-bromophenyl)-4-hydroxypiperidine-1-carbonyl]-2-methylphenyl]-3-propan-2-ylurea
CID 25132744
N-(4-benzoylphenyl)-2-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]acetamide
CID 22448009
[4-[(6-fluoroquinolin-8-yl)sulfonylmethyl]phenyl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone
CID 152949798
2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;bis(2-pyridin-2-ylpyridine);ruthenium
CID 14951635
2-pyridin-2-ylpyridine-4-carboxylic acid;dihydrochloride
CID 91928344
2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;osmium;bis(2-pyridin-2-ylpyridine)
CID 162025014
(3,4-dimethylphenyl)-[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 121058149
[3-(2-fluorophenyl)phenyl]-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methanone
CID 131896204

Frequently Asked Questions

What is the IUPAC name of [4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-(2,6-dipyridin-2-yl-4-pyridinyl)methanone?
The IUPAC name of [4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-(2,6-dipyridin-2-yl-4-pyridinyl)methanone (CID 171673557) is [4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-(2,6-dipyridin-2-yl-4-pyridinyl)methanone.
What is the SMILES notation for [4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-(2,6-dipyridin-2-yl-4-pyridinyl)methanone?
The canonical SMILES for [4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-(2,6-dipyridin-2-yl-4-pyridinyl)methanone is O=C(c1cc(-c2ccccn2)nc(-c2ccccn2)c1)N1CCC(O)(c2ccc(Br)cc2)CC1.
What is the InChIKey of [4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-(2,6-dipyridin-2-yl-4-pyridinyl)methanone?
The InChIKey is SZNRBMHJVXWUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrN4O2/c28-21-9-7-20(8-10-21)27(34)11-15-32(16-12-27)26(33)19-17-24(22-5-1-3-13-29-22)31-25(18-19)23-6-2-4-14-30-23/h1-10,13-14,17-18,34H,11-12,15-16H2.
What are the key properties of [4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-(2,6-dipyridin-2-yl-4-pyridinyl)methanone?
[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-(2,6-dipyridin-2-yl-4-pyridinyl)methanone has a molecular weight of 515.41 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-(2,6-dipyridin-2-yl-4-pyridinyl)methanone is sourced from PubChem (CID 171673557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).