1-(3,5-dibromophenyl)-4-[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]butan-2-one

C22H26Br2N2O — CID 58369320

IUPAC1-(3,5-dibromophenyl)-4-[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]butan-2-one
SMILESCc1ccc(CCC(=O)Cc2cc(Br)cc(Br)c2)c(N2CCC(C)CC2)n1
InChIInChI=1S/C22H26Br2N2O/c1-15-7-9-26(10-8-15)22-18(4-3-16(2)25-22)5-6-21(27)13-17-11-19(23)14-20(24)12-17/h3-4,11-12,14-15H,5-10,13H2,1-2H3
InChIKeyBBVTVKHMCCZRLV-UHFFFAOYSA-N
MW494.27 g/mol
LogP5.90
Rot. Bonds6

About 1-(3,5-dibromophenyl)-4-[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]butan-2-one

1-(3,5-dibromophenyl)-4-[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]butan-2-one (PubChem CID 58369320) has the molecular formula C22H26Br2N2O and a molecular weight of 494.27 g/mol. Its IUPAC name is 1-(3,5-dibromophenyl)-4-[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]butan-2-one.

Molecular Properties

Compound Name1-(3,5-dibromophenyl)-4-[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]butan-2-one
PubChem CID58369320
Molecular FormulaC22H26Br2N2O
Molecular Weight494.27 g/mol
Exact Mass492.04
IUPAC Name1-(3,5-dibromophenyl)-4-[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]butan-2-one
SMILESCc1ccc(CCC(=O)Cc2cc(Br)cc(Br)c2)c(N2CCC(C)CC2)n1
InChIInChI=1S/C22H26Br2N2O/c1-15-7-9-26(10-8-15)22-18(4-3-16(2)25-22)5-6-21(27)13-17-11-19(23)14-20(24)12-17/h3-4,11-12,14-15H,5-10,13H2,1-2H3
InChIKeyBBVTVKHMCCZRLV-UHFFFAOYSA-N
XLogP5.90
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.27
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(3,5-dibromophenyl)-4-[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]butan-2-one with MolForge

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Related Compounds

4-(3-fluorophenyl)-1-[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]pentan-3-one
CID 58369296
2-(4-amino-3,5-dibromophenyl)-N-[[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]propanamide
CID 145493009
4-(3-fluoro-2H-indazol-5-yl)-1-[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]pentan-3-one
CID 58541085
[4,6-dimethyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methanamine
CID 61175547
4,6-dimethyl-2-(4-methylazepan-1-yl)pyridine-3-carboxylic acid
CID 63626870
4-[4-(aminomethyl)-3-fluorophenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one
CID 158609842
2-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide
CID 25015756
2-[2-fluoro-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]ethanesulfonamide
CID 158609843
2-hydroxy-N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]propanamide
CID 110028330
3-(chloromethyl)-4,6-dimethyl-2-(4-methylpiperidin-1-yl)pyridine
CID 61256984
2-(3-bromophenyl)-N-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]acetamide
CID 113039248
3-[(4-bromophenyl)methoxy]-4-(4-methylpiperidin-1-yl)-1,2,5-thiadiazole
CID 43949650

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dibromophenyl)-4-[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]butan-2-one?
The IUPAC name of 1-(3,5-dibromophenyl)-4-[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]butan-2-one (CID 58369320) is 1-(3,5-dibromophenyl)-4-[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]butan-2-one.
What is the SMILES notation for 1-(3,5-dibromophenyl)-4-[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]butan-2-one?
The canonical SMILES for 1-(3,5-dibromophenyl)-4-[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]butan-2-one is Cc1ccc(CCC(=O)Cc2cc(Br)cc(Br)c2)c(N2CCC(C)CC2)n1.
What is the InChIKey of 1-(3,5-dibromophenyl)-4-[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]butan-2-one?
The InChIKey is BBVTVKHMCCZRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Br2N2O/c1-15-7-9-26(10-8-15)22-18(4-3-16(2)25-22)5-6-21(27)13-17-11-19(23)14-20(24)12-17/h3-4,11-12,14-15H,5-10,13H2,1-2H3.
What are the key properties of 1-(3,5-dibromophenyl)-4-[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]butan-2-one?
1-(3,5-dibromophenyl)-4-[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]butan-2-one has a molecular weight of 494.27 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dibromophenyl)-4-[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]butan-2-one is sourced from PubChem (CID 58369320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).