[6-bromo-2-(4-methylphenyl)quinolin-4-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone

C29H28BrN3O — CID 5228625

IUPAC[6-bromo-2-(4-methylphenyl)quinolin-4-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(-c2cc(C(=O)N3CCN(c4cc(C)ccc4C)CC3)c3cc(Br)ccc3n2)cc1
InChIInChI=1S/C29H28BrN3O/c1-19-5-8-22(9-6-19)27-18-25(24-17-23(30)10-11-26(24)31-27)29(34)33-14-12-32(13-15-33)28-16-20(2)4-7-21(28)3/h4-11,16-18H,12-15H2,1-3H3
InChIKeyUAPOQIXDKCALLR-UHFFFAOYSA-N
MW514.47 g/mol
LogP6.55
Rot. Bonds3

About [6-bromo-2-(4-methylphenyl)quinolin-4-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone

[6-bromo-2-(4-methylphenyl)quinolin-4-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone (PubChem CID 5228625) has the molecular formula C29H28BrN3O and a molecular weight of 514.47 g/mol. Its IUPAC name is [6-bromo-2-(4-methylphenyl)quinolin-4-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[6-bromo-2-(4-methylphenyl)quinolin-4-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
PubChem CID5228625
Molecular FormulaC29H28BrN3O
Molecular Weight514.47 g/mol
Exact Mass513.14
IUPAC Name[6-bromo-2-(4-methylphenyl)quinolin-4-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(-c2cc(C(=O)N3CCN(c4cc(C)ccc4C)CC3)c3cc(Br)ccc3n2)cc1
InChIInChI=1S/C29H28BrN3O/c1-19-5-8-22(9-6-19)27-18-25(24-17-23(30)10-11-26(24)31-27)29(34)33-14-12-32(13-15-33)28-16-20(2)4-7-21(28)3/h4-11,16-18H,12-15H2,1-3H3
InChIKeyUAPOQIXDKCALLR-UHFFFAOYSA-N
XLogP6.55
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.47
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(4-bromophenyl)-6-methylquinolin-4-yl]-piperidin-1-ylmethanone
CID 17386031
[2-(4-methoxyphenyl)-6-methylquinolin-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 3369416
[6-bromo-2-(4-tert-butylphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 3712808
[3-(4-bromophenyl)-1H-pyrazol-5-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 20953293
[2-(4-fluorophenyl)-6-methylquinolin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 3286771
[6-bromo-2-(4-methylphenyl)quinolin-4-yl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone
CID 17087821
[2-(3-bromophenyl)-6-methylquinolin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 2220574
1-[4-[4-(6-bromo-2-pyridin-4-ylquinoline-4-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 2965502
[4-(2-methylphenyl)piperazin-1-yl]-(6-methyl-2-thiophen-3-ylquinolin-4-yl)methanone
CID 42749891
[6-methyl-2-(1-methylpyrrol-2-yl)quinolin-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42749623
(6-bromo-2-phenylquinolin-4-yl)-(4-butylpiperazin-1-yl)methanone
CID 17126607
[6-methyl-2-(4-propan-2-ylphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 4283982

Frequently Asked Questions

What is the IUPAC name of [6-bromo-2-(4-methylphenyl)quinolin-4-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [6-bromo-2-(4-methylphenyl)quinolin-4-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone (CID 5228625) is [6-bromo-2-(4-methylphenyl)quinolin-4-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [6-bromo-2-(4-methylphenyl)quinolin-4-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [6-bromo-2-(4-methylphenyl)quinolin-4-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone is Cc1ccc(-c2cc(C(=O)N3CCN(c4cc(C)ccc4C)CC3)c3cc(Br)ccc3n2)cc1.
What is the InChIKey of [6-bromo-2-(4-methylphenyl)quinolin-4-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone?
The InChIKey is UAPOQIXDKCALLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28BrN3O/c1-19-5-8-22(9-6-19)27-18-25(24-17-23(30)10-11-26(24)31-27)29(34)33-14-12-32(13-15-33)28-16-20(2)4-7-21(28)3/h4-11,16-18H,12-15H2,1-3H3.
What are the key properties of [6-bromo-2-(4-methylphenyl)quinolin-4-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone?
[6-bromo-2-(4-methylphenyl)quinolin-4-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone has a molecular weight of 514.47 g/mol, XLogP of 6.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bromo-2-(4-methylphenyl)quinolin-4-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 5228625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).