(6-bromo-2-phenylquinolin-4-yl)-(4-butylpiperazin-1-yl)methanone

C24H26BrN3O — CID 17126607

IUPAC(6-bromo-2-phenylquinolin-4-yl)-(4-butylpiperazin-1-yl)methanone
SMILESCCCCN1CCN(C(=O)c2cc(-c3ccccc3)nc3ccc(Br)cc23)CC1
InChIInChI=1S/C24H26BrN3O/c1-2-3-11-27-12-14-28(15-13-27)24(29)21-17-23(18-7-5-4-6-8-18)26-22-10-9-19(25)16-20(21)22/h4-10,16-17H,2-3,11-15H2,1H3
InChIKeyAKCQQRURMMFUBE-UHFFFAOYSA-N
MW452.40 g/mol
LogP5.22
Rot. Bonds5

About (6-bromo-2-phenylquinolin-4-yl)-(4-butylpiperazin-1-yl)methanone

(6-bromo-2-phenylquinolin-4-yl)-(4-butylpiperazin-1-yl)methanone (PubChem CID 17126607) has the molecular formula C24H26BrN3O and a molecular weight of 452.40 g/mol. Its IUPAC name is (6-bromo-2-phenylquinolin-4-yl)-(4-butylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(6-bromo-2-phenylquinolin-4-yl)-(4-butylpiperazin-1-yl)methanone
PubChem CID17126607
Molecular FormulaC24H26BrN3O
Molecular Weight452.40 g/mol
Exact Mass451.13
IUPAC Name(6-bromo-2-phenylquinolin-4-yl)-(4-butylpiperazin-1-yl)methanone
SMILESCCCCN1CCN(C(=O)c2cc(-c3ccccc3)nc3ccc(Br)cc23)CC1
InChIInChI=1S/C24H26BrN3O/c1-2-3-11-27-12-14-28(15-13-27)24(29)21-17-23(18-7-5-4-6-8-18)26-22-10-9-19(25)16-20(21)22/h4-10,16-17H,2-3,11-15H2,1H3
InChIKeyAKCQQRURMMFUBE-UHFFFAOYSA-N
XLogP5.22
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.40
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-butylpiperazin-1-yl)-(6-methyl-2-pyridin-2-ylquinolin-4-yl)methanone
CID 17126635
(4-benzylpiperazin-1-yl)-[6-bromo-2-(4-methoxyphenyl)quinolin-4-yl]methanone
CID 5226155
(6-bromo-2-phenylquinolin-4-yl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 997940
[6-bromo-2-(4-tert-butylphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 3712808
[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
(4-ethylpiperazin-1-yl)-[2-(4-methylphenyl)quinolin-4-yl]methanone
CID 4202012
[6-bromo-2-(4-methylphenyl)quinolin-4-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 5228625
[6-bromo-2-(4-propoxyphenyl)quinolin-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 5181062
azetidin-1-yl-[2-(4-bromophenyl)quinolin-4-yl]methanone
CID 7677683
(6-methyl-2-phenylquinolin-4-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 42749683
[2-(4-bromophenyl)-6-methylquinolin-4-yl]-piperidin-1-ylmethanone
CID 17386031

Frequently Asked Questions

What is the IUPAC name of (6-bromo-2-phenylquinolin-4-yl)-(4-butylpiperazin-1-yl)methanone?
The IUPAC name of (6-bromo-2-phenylquinolin-4-yl)-(4-butylpiperazin-1-yl)methanone (CID 17126607) is (6-bromo-2-phenylquinolin-4-yl)-(4-butylpiperazin-1-yl)methanone.
What is the SMILES notation for (6-bromo-2-phenylquinolin-4-yl)-(4-butylpiperazin-1-yl)methanone?
The canonical SMILES for (6-bromo-2-phenylquinolin-4-yl)-(4-butylpiperazin-1-yl)methanone is CCCCN1CCN(C(=O)c2cc(-c3ccccc3)nc3ccc(Br)cc23)CC1.
What is the InChIKey of (6-bromo-2-phenylquinolin-4-yl)-(4-butylpiperazin-1-yl)methanone?
The InChIKey is AKCQQRURMMFUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrN3O/c1-2-3-11-27-12-14-28(15-13-27)24(29)21-17-23(18-7-5-4-6-8-18)26-22-10-9-19(25)16-20(21)22/h4-10,16-17H,2-3,11-15H2,1H3.
What are the key properties of (6-bromo-2-phenylquinolin-4-yl)-(4-butylpiperazin-1-yl)methanone?
(6-bromo-2-phenylquinolin-4-yl)-(4-butylpiperazin-1-yl)methanone has a molecular weight of 452.40 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-2-phenylquinolin-4-yl)-(4-butylpiperazin-1-yl)methanone is sourced from PubChem (CID 17126607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).