[6-bromo-2-(4-tert-butylphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone

C30H30BrN3O — CID 3712808

IUPAC[6-bromo-2-(4-tert-butylphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCC(C)(C)c1ccc(-c2cc(C(=O)N3CCN(c4ccccc4)CC3)c3cc(Br)ccc3n2)cc1
InChIInChI=1S/C30H30BrN3O/c1-30(2,3)22-11-9-21(10-12-22)28-20-26(25-19-23(31)13-14-27(25)32-28)29(35)34-17-15-33(16-18-34)24-7-5-4-6-8-24/h4-14,19-20H,15-18H2,1-3H3
InChIKeyRYMCDMWFERYMGZ-UHFFFAOYSA-N
MW528.49 g/mol
LogP6.92
Rot. Bonds3

About [6-bromo-2-(4-tert-butylphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone

[6-bromo-2-(4-tert-butylphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 3712808) has the molecular formula C30H30BrN3O and a molecular weight of 528.49 g/mol. Its IUPAC name is [6-bromo-2-(4-tert-butylphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[6-bromo-2-(4-tert-butylphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID3712808
Molecular FormulaC30H30BrN3O
Molecular Weight528.49 g/mol
Exact Mass527.16
IUPAC Name[6-bromo-2-(4-tert-butylphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCC(C)(C)c1ccc(-c2cc(C(=O)N3CCN(c4ccccc4)CC3)c3cc(Br)ccc3n2)cc1
InChIInChI=1S/C30H30BrN3O/c1-30(2,3)22-11-9-21(10-12-22)28-20-26(25-19-23(31)13-14-27(25)32-28)29(35)34-17-15-33(16-18-34)24-7-5-4-6-8-24/h4-14,19-20H,15-18H2,1-3H3
InChIKeyRYMCDMWFERYMGZ-UHFFFAOYSA-N
XLogP6.92
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.49
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [6-bromo-2-(4-tert-butylphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone with MolForge

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Related Compounds

1-[4-[4-(6-bromo-2-pyridin-4-ylquinoline-4-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 2965502
[6-bromo-2-(4-methylphenyl)quinolin-4-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 5228625
[6-methyl-2-(4-propan-2-ylphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 4283982
[6-bromo-2-(4-propoxyphenyl)quinolin-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 5181062
(6-bromo-2-phenylquinolin-4-yl)-(4-butylpiperazin-1-yl)methanone
CID 17126607
(4-benzylpiperazin-1-yl)-[6-bromo-2-(4-methoxyphenyl)quinolin-4-yl]methanone
CID 5226155
[6-bromo-2-(2-methoxyphenyl)quinolin-4-yl]-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]methanone
CID 17126628
azetidin-1-yl-[2-(4-bromophenyl)quinolin-4-yl]methanone
CID 7677683
(6-fluoro-2-phenylquinolin-4-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3557816
(6-bromo-2-phenylquinolin-4-yl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 997940
[2-(4-bromophenyl)-6-methylquinolin-4-yl]-piperidin-1-ylmethanone
CID 17386031
[2-(3-bromophenyl)quinolin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 4554778

Frequently Asked Questions

What is the IUPAC name of [6-bromo-2-(4-tert-butylphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [6-bromo-2-(4-tert-butylphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone (CID 3712808) is [6-bromo-2-(4-tert-butylphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [6-bromo-2-(4-tert-butylphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [6-bromo-2-(4-tert-butylphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone is CC(C)(C)c1ccc(-c2cc(C(=O)N3CCN(c4ccccc4)CC3)c3cc(Br)ccc3n2)cc1.
What is the InChIKey of [6-bromo-2-(4-tert-butylphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is RYMCDMWFERYMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30BrN3O/c1-30(2,3)22-11-9-21(10-12-22)28-20-26(25-19-23(31)13-14-27(25)32-28)29(35)34-17-15-33(16-18-34)24-7-5-4-6-8-24/h4-14,19-20H,15-18H2,1-3H3.
What are the key properties of [6-bromo-2-(4-tert-butylphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone?
[6-bromo-2-(4-tert-butylphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 528.49 g/mol, XLogP of 6.92, 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-tert-butylphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 3712808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).