[6-bromo-2-(2-methoxyphenyl)quinolin-4-yl]-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]methanone

C32H34BrN3O2 — CID 17126628

IUPAC[6-bromo-2-(2-methoxyphenyl)quinolin-4-yl]-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1ccccc1-c1cc(C(=O)N2CCN(Cc3ccc(C(C)(C)C)cc3)CC2)c2cc(Br)ccc2n1
InChIInChI=1S/C32H34BrN3O2/c1-32(2,3)23-11-9-22(10-12-23)21-35-15-17-36(18-16-35)31(37)27-20-29(25-7-5-6-8-30(25)38-4)34-28-14-13-24(33)19-26(27)28/h5-14,19-20H,15-18,21H2,1-4H3
InChIKeyNHQRMCPMLFTFDC-UHFFFAOYSA-N
MW572.55 g/mol
LogP6.93
Rot. Bonds5

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

[6-bromo-2-(2-methoxyphenyl)quinolin-4-yl]-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 17126628) has the molecular formula C32H34BrN3O2 and a molecular weight of 572.55 g/mol. Its IUPAC name is [6-bromo-2-(2-methoxyphenyl)quinolin-4-yl]-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[6-bromo-2-(2-methoxyphenyl)quinolin-4-yl]-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]methanone
PubChem CID17126628
Molecular FormulaC32H34BrN3O2
Molecular Weight572.55 g/mol
Exact Mass571.18
IUPAC Name[6-bromo-2-(2-methoxyphenyl)quinolin-4-yl]-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1ccccc1-c1cc(C(=O)N2CCN(Cc3ccc(C(C)(C)C)cc3)CC2)c2cc(Br)ccc2n1
InChIInChI=1S/C32H34BrN3O2/c1-32(2,3)23-11-9-22(10-12-23)21-35-15-17-36(18-16-35)31(37)27-20-29(25-7-5-6-8-30(25)38-4)34-28-14-13-24(33)19-26(27)28/h5-14,19-20H,15-18,21H2,1-4H3
InChIKeyNHQRMCPMLFTFDC-UHFFFAOYSA-N
XLogP6.93
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.55
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [6-bromo-2-(2-methoxyphenyl)quinolin-4-yl]-[4-[(4-tert-butylphenyl)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
(4-benzylpiperazin-1-yl)-(5-bromo-2-methoxyphenyl)methanone
CID 17174738
[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
[6-bromo-2-(5-ethylthiophen-2-yl)quinolin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4505849
[6-bromo-2-(3,4-dimethylphenyl)quinolin-4-yl]-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 17087828
[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 28754
(6-bromo-2-phenylquinolin-4-yl)-(4-butylpiperazin-1-yl)methanone
CID 17126607
[4-[(4-bromophenyl)methyl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 1002548
[2-(2,5-dimethoxyphenyl)quinolin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 35330467
(4-benzylpiperazin-1-yl)-[5-(2-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl]methanone
CID 42877585
(4-benzylpiperazin-1-yl)-[6-fluoro-2-(1-methylpyrrol-2-yl)quinolin-4-yl]methanone
CID 42750082

Frequently Asked Questions

What is the IUPAC name of [6-bromo-2-(2-methoxyphenyl)quinolin-4-yl]-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [6-bromo-2-(2-methoxyphenyl)quinolin-4-yl]-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]methanone (CID 17126628) is [6-bromo-2-(2-methoxyphenyl)quinolin-4-yl]-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [6-bromo-2-(2-methoxyphenyl)quinolin-4-yl]-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [6-bromo-2-(2-methoxyphenyl)quinolin-4-yl]-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]methanone is COc1ccccc1-c1cc(C(=O)N2CCN(Cc3ccc(C(C)(C)C)cc3)CC2)c2cc(Br)ccc2n1.
What is the InChIKey of [6-bromo-2-(2-methoxyphenyl)quinolin-4-yl]-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is NHQRMCPMLFTFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34BrN3O2/c1-32(2,3)23-11-9-22(10-12-23)21-35-15-17-36(18-16-35)31(37)27-20-29(25-7-5-6-8-30(25)38-4)34-28-14-13-24(33)19-26(27)28/h5-14,19-20H,15-18,21H2,1-4H3.
What are the key properties of [6-bromo-2-(2-methoxyphenyl)quinolin-4-yl]-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]methanone?
[6-bromo-2-(2-methoxyphenyl)quinolin-4-yl]-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 572.55 g/mol, XLogP of 6.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bromo-2-(2-methoxyphenyl)quinolin-4-yl]-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 17126628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).