(4-benzylpiperazin-1-yl)-[6-bromo-2-(4-methoxyphenyl)quinolin-4-yl]methanone

C28H26BrN3O2 — CID 5226155

IUPAC(4-benzylpiperazin-1-yl)-[6-bromo-2-(4-methoxyphenyl)quinolin-4-yl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCN(Cc4ccccc4)CC3)c3cc(Br)ccc3n2)cc1
InChIInChI=1S/C28H26BrN3O2/c1-34-23-10-7-21(8-11-23)27-18-25(24-17-22(29)9-12-26(24)30-27)28(33)32-15-13-31(14-16-32)19-20-5-3-2-4-6-20/h2-12,17-18H,13-16,19H2,1H3
InChIKeyFPSOSFQKVBVUGL-UHFFFAOYSA-N
MW516.44 g/mol
LogP5.63
Rot. Bonds5

About (4-benzylpiperazin-1-yl)-[6-bromo-2-(4-methoxyphenyl)quinolin-4-yl]methanone

(4-benzylpiperazin-1-yl)-[6-bromo-2-(4-methoxyphenyl)quinolin-4-yl]methanone (PubChem CID 5226155) has the molecular formula C28H26BrN3O2 and a molecular weight of 516.44 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[6-bromo-2-(4-methoxyphenyl)quinolin-4-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[6-bromo-2-(4-methoxyphenyl)quinolin-4-yl]methanone
PubChem CID5226155
Molecular FormulaC28H26BrN3O2
Molecular Weight516.44 g/mol
Exact Mass515.12
IUPAC Name(4-benzylpiperazin-1-yl)-[6-bromo-2-(4-methoxyphenyl)quinolin-4-yl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCN(Cc4ccccc4)CC3)c3cc(Br)ccc3n2)cc1
InChIInChI=1S/C28H26BrN3O2/c1-34-23-10-7-21(8-11-23)27-18-25(24-17-22(29)9-12-26(24)30-27)28(33)32-15-13-31(14-16-32)19-20-5-3-2-4-6-20/h2-12,17-18H,13-16,19H2,1H3
InChIKeyFPSOSFQKVBVUGL-UHFFFAOYSA-N
XLogP5.63
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.44
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[6-bromo-2-(4-methylphenyl)quinolin-4-yl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone
CID 17087821
[6-bromo-2-(3,4-dimethylphenyl)quinolin-4-yl]-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 17087828
(4-benzylpiperazin-1-yl)-[6-(4-methoxyphenyl)-1-methylpyrazolo[5,4-b]pyridin-4-yl]methanone
CID 44821362
[6-bromo-2-(2-methoxyphenyl)quinolin-4-yl]-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]methanone
CID 17126628
(6-bromo-2-phenylquinolin-4-yl)-(4-butylpiperazin-1-yl)methanone
CID 17126607
(4-benzylpiperazin-1-yl)-(5-bromo-2-methoxyphenyl)methanone
CID 17174738
furan-2-yl-[4-(6-methoxy-2-phenylquinoline-4-carbonyl)piperazin-1-yl]methanone
CID 154772613
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(6-methyl-2-pyridin-3-ylquinolin-4-yl)methanone
CID 1261440
[6-bromo-2-(3-methoxyphenyl)quinolin-4-yl]-morpholin-4-ylmethanone
CID 2965405
[6-bromo-2-(4-tert-butylphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 3712808
[6-bromo-2-(4-propoxyphenyl)quinolin-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 5181062
[2-(4-methoxyphenyl)-6-methylquinolin-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 3369416

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[6-bromo-2-(4-methoxyphenyl)quinolin-4-yl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[6-bromo-2-(4-methoxyphenyl)quinolin-4-yl]methanone (CID 5226155) is (4-benzylpiperazin-1-yl)-[6-bromo-2-(4-methoxyphenyl)quinolin-4-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[6-bromo-2-(4-methoxyphenyl)quinolin-4-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[6-bromo-2-(4-methoxyphenyl)quinolin-4-yl]methanone is COc1ccc(-c2cc(C(=O)N3CCN(Cc4ccccc4)CC3)c3cc(Br)ccc3n2)cc1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[6-bromo-2-(4-methoxyphenyl)quinolin-4-yl]methanone?
The InChIKey is FPSOSFQKVBVUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrN3O2/c1-34-23-10-7-21(8-11-23)27-18-25(24-17-22(29)9-12-26(24)30-27)28(33)32-15-13-31(14-16-32)19-20-5-3-2-4-6-20/h2-12,17-18H,13-16,19H2,1H3.
What are the key properties of (4-benzylpiperazin-1-yl)-[6-bromo-2-(4-methoxyphenyl)quinolin-4-yl]methanone?
(4-benzylpiperazin-1-yl)-[6-bromo-2-(4-methoxyphenyl)quinolin-4-yl]methanone has a molecular weight of 516.44 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[6-bromo-2-(4-methoxyphenyl)quinolin-4-yl]methanone is sourced from PubChem (CID 5226155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).