[2-(3-bromophenyl)-6-methylquinolin-4-yl]-(4-methylpiperazin-4-ium-1-yl)methanone

C22H23BrN3O+ — CID 2220573

IUPAC[2-(3-bromophenyl)-6-methylquinolin-4-yl]-(4-methylpiperazin-4-ium-1-yl)methanone
SMILESCc1ccc2nc(-c3cccc(Br)c3)cc(C(=O)N3CC[NH+](C)CC3)c2c1
InChIInChI=1S/C22H22BrN3O/c1-15-6-7-20-18(12-15)19(22(27)26-10-8-25(2)9-11-26)14-21(24-20)16-4-3-5-17(23)13-16/h3-7,12-14H,8-11H2,1-2H3/p+1
InChIKeyAGBVVQLGWCECMZ-UHFFFAOYSA-O
MW425.35 g/mol
LogP2.94
Rot. Bonds2

About [2-(3-bromophenyl)-6-methylquinolin-4-yl]-(4-methylpiperazin-4-ium-1-yl)methanone

[2-(3-bromophenyl)-6-methylquinolin-4-yl]-(4-methylpiperazin-4-ium-1-yl)methanone (PubChem CID 2220573) has the molecular formula C22H23BrN3O+ and a molecular weight of 425.35 g/mol. Its IUPAC name is [2-(3-bromophenyl)-6-methylquinolin-4-yl]-(4-methylpiperazin-4-ium-1-yl)methanone.

Molecular Properties

Compound Name[2-(3-bromophenyl)-6-methylquinolin-4-yl]-(4-methylpiperazin-4-ium-1-yl)methanone
PubChem CID2220573
Molecular FormulaC22H23BrN3O+
Molecular Weight425.35 g/mol
Exact Mass424.10
IUPAC Name[2-(3-bromophenyl)-6-methylquinolin-4-yl]-(4-methylpiperazin-4-ium-1-yl)methanone
SMILESCc1ccc2nc(-c3cccc(Br)c3)cc(C(=O)N3CC[NH+](C)CC3)c2c1
InChIInChI=1S/C22H22BrN3O/c1-15-6-7-20-18(12-15)19(22(27)26-10-8-25(2)9-11-26)14-21(24-20)16-4-3-5-17(23)13-16/h3-7,12-14H,8-11H2,1-2H3/p+1
InChIKeyAGBVVQLGWCECMZ-UHFFFAOYSA-O
XLogP2.94
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.35
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(3-bromophenyl)-6-methylquinolin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 2220574
[2-(4-bromophenyl)-6-methylquinolin-4-yl]-piperidin-1-ylmethanone
CID 17386031
[2-(3-methoxyphenyl)-6-methylquinolin-4-yl]-morpholin-4-ylmethanone
CID 42750037
[6-bromo-2-(4-methylphenyl)quinolin-4-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 5228625
[6-bromo-2-(3-methoxyphenyl)quinolin-4-yl]-morpholin-4-ylmethanone
CID 2965405
[2-(3-bromophenyl)quinolin-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 40543105
[2-(3-methylphenyl)quinolin-4-yl]-piperidin-1-ylmethanone
CID 3533983
(6-methyl-2-pyridin-4-ylquinolin-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 1261235
[2-(3-bromophenyl)quinolin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 4554778
[2-(4-fluorophenyl)-6-methylquinolin-4-yl]-piperidin-1-ylmethanone
CID 42749728
(6-bromo-2-phenylquinolin-4-yl)-(4-butylpiperazin-1-yl)methanone
CID 17126607
[2-(3-methoxyphenyl)-6-methylquinolin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4244399

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromophenyl)-6-methylquinolin-4-yl]-(4-methylpiperazin-4-ium-1-yl)methanone?
The IUPAC name of [2-(3-bromophenyl)-6-methylquinolin-4-yl]-(4-methylpiperazin-4-ium-1-yl)methanone (CID 2220573) is [2-(3-bromophenyl)-6-methylquinolin-4-yl]-(4-methylpiperazin-4-ium-1-yl)methanone.
What is the SMILES notation for [2-(3-bromophenyl)-6-methylquinolin-4-yl]-(4-methylpiperazin-4-ium-1-yl)methanone?
The canonical SMILES for [2-(3-bromophenyl)-6-methylquinolin-4-yl]-(4-methylpiperazin-4-ium-1-yl)methanone is Cc1ccc2nc(-c3cccc(Br)c3)cc(C(=O)N3CC[NH+](C)CC3)c2c1.
What is the InChIKey of [2-(3-bromophenyl)-6-methylquinolin-4-yl]-(4-methylpiperazin-4-ium-1-yl)methanone?
The InChIKey is AGBVVQLGWCECMZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H22BrN3O/c1-15-6-7-20-18(12-15)19(22(27)26-10-8-25(2)9-11-26)14-21(24-20)16-4-3-5-17(23)13-16/h3-7,12-14H,8-11H2,1-2H3/p+1.
What are the key properties of [2-(3-bromophenyl)-6-methylquinolin-4-yl]-(4-methylpiperazin-4-ium-1-yl)methanone?
[2-(3-bromophenyl)-6-methylquinolin-4-yl]-(4-methylpiperazin-4-ium-1-yl)methanone has a molecular weight of 425.35 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromophenyl)-6-methylquinolin-4-yl]-(4-methylpiperazin-4-ium-1-yl)methanone is sourced from PubChem (CID 2220573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).