[6-bromo-2-(4-methylphenyl)quinolin-4-yl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone

C31H32BrN3O — CID 17087821

IUPAC[6-bromo-2-(4-methylphenyl)quinolin-4-yl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone
SMILESCc1ccc(-c2cc(C(=O)N3CCN(Cc4ccc(C(C)C)cc4)CC3)c3cc(Br)ccc3n2)cc1
InChIInChI=1S/C31H32BrN3O/c1-21(2)24-10-6-23(7-11-24)20-34-14-16-35(17-15-34)31(36)28-19-30(25-8-4-22(3)5-9-25)33-29-13-12-26(32)18-27(28)29/h4-13,18-19,21H,14-17,20H2,1-3H3
InChIKeyBCCBDMWBPMBVMZ-UHFFFAOYSA-N
MW542.52 g/mol
LogP7.05
Rot. Bonds5

About [6-bromo-2-(4-methylphenyl)quinolin-4-yl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone

[6-bromo-2-(4-methylphenyl)quinolin-4-yl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 17087821) has the molecular formula C31H32BrN3O and a molecular weight of 542.52 g/mol. Its IUPAC name is [6-bromo-2-(4-methylphenyl)quinolin-4-yl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[6-bromo-2-(4-methylphenyl)quinolin-4-yl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone
PubChem CID17087821
Molecular FormulaC31H32BrN3O
Molecular Weight542.52 g/mol
Exact Mass541.17
IUPAC Name[6-bromo-2-(4-methylphenyl)quinolin-4-yl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone
SMILESCc1ccc(-c2cc(C(=O)N3CCN(Cc4ccc(C(C)C)cc4)CC3)c3cc(Br)ccc3n2)cc1
InChIInChI=1S/C31H32BrN3O/c1-21(2)24-10-6-23(7-11-24)20-34-14-16-35(17-15-34)31(36)28-19-30(25-8-4-22(3)5-9-25)33-29-13-12-26(32)18-27(28)29/h4-13,18-19,21H,14-17,20H2,1-3H3
InChIKeyBCCBDMWBPMBVMZ-UHFFFAOYSA-N
XLogP7.05
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.52
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [6-bromo-2-(4-methylphenyl)quinolin-4-yl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

(4-benzylpiperazin-1-yl)-[6-bromo-2-(4-methoxyphenyl)quinolin-4-yl]methanone
CID 5226155
[6-methyl-2-(4-propan-2-ylphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 4283982
[6-bromo-2-(4-methylphenyl)quinolin-4-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 5228625
(6-bromo-2-phenylquinolin-4-yl)-(4-butylpiperazin-1-yl)methanone
CID 17126607
[2-(4-bromophenyl)-6-methylquinolin-4-yl]-piperidin-1-ylmethanone
CID 17386031
[6-bromo-2-(2-methoxyphenyl)quinolin-4-yl]-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]methanone
CID 17126628
[6-bromo-2-(3,4-dimethylphenyl)quinolin-4-yl]-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 17087828
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 19297284
(4-ethylpiperazin-1-yl)-[2-(4-methylphenyl)quinolin-4-yl]methanone
CID 4202012
[6-bromo-2-(4-tert-butylphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 3712808
[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-[2-(4-methylphenyl)quinolin-4-yl]methanone
CID 39979125
[2-(3-bromophenyl)-6-methylquinolin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 2220574

Frequently Asked Questions

What is the IUPAC name of [6-bromo-2-(4-methylphenyl)quinolin-4-yl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [6-bromo-2-(4-methylphenyl)quinolin-4-yl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone (CID 17087821) is [6-bromo-2-(4-methylphenyl)quinolin-4-yl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [6-bromo-2-(4-methylphenyl)quinolin-4-yl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [6-bromo-2-(4-methylphenyl)quinolin-4-yl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone is Cc1ccc(-c2cc(C(=O)N3CCN(Cc4ccc(C(C)C)cc4)CC3)c3cc(Br)ccc3n2)cc1.
What is the InChIKey of [6-bromo-2-(4-methylphenyl)quinolin-4-yl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is BCCBDMWBPMBVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32BrN3O/c1-21(2)24-10-6-23(7-11-24)20-34-14-16-35(17-15-34)31(36)28-19-30(25-8-4-22(3)5-9-25)33-29-13-12-26(32)18-27(28)29/h4-13,18-19,21H,14-17,20H2,1-3H3.
What are the key properties of [6-bromo-2-(4-methylphenyl)quinolin-4-yl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone?
[6-bromo-2-(4-methylphenyl)quinolin-4-yl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 542.52 g/mol, XLogP of 7.05, 5 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-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 17087821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).