[6-bromo-2-(3,4-dimethylphenyl)quinolin-4-yl]-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone

C31H32BrN3O3 — CID 17087828

IUPAC[6-bromo-2-(3,4-dimethylphenyl)quinolin-4-yl]-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1ccc(OC)c(CN2CCN(C(=O)c3cc(-c4ccc(C)c(C)c4)nc4ccc(Br)cc34)CC2)c1
InChIInChI=1S/C31H32BrN3O3/c1-20-5-6-22(15-21(20)2)29-18-27(26-17-24(32)7-9-28(26)33-29)31(36)35-13-11-34(12-14-35)19-23-16-25(37-3)8-10-30(23)38-4/h5-10,15-18H,11-14,19H2,1-4H3
InChIKeyUKJLULRERCLBMF-UHFFFAOYSA-N
MW574.52 g/mol
LogP6.26
Rot. Bonds6

About [6-bromo-2-(3,4-dimethylphenyl)quinolin-4-yl]-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone

[6-bromo-2-(3,4-dimethylphenyl)quinolin-4-yl]-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 17087828) has the molecular formula C31H32BrN3O3 and a molecular weight of 574.52 g/mol. Its IUPAC name is [6-bromo-2-(3,4-dimethylphenyl)quinolin-4-yl]-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[6-bromo-2-(3,4-dimethylphenyl)quinolin-4-yl]-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
PubChem CID17087828
Molecular FormulaC31H32BrN3O3
Molecular Weight574.52 g/mol
Exact Mass573.16
IUPAC Name[6-bromo-2-(3,4-dimethylphenyl)quinolin-4-yl]-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1ccc(OC)c(CN2CCN(C(=O)c3cc(-c4ccc(C)c(C)c4)nc4ccc(Br)cc34)CC2)c1
InChIInChI=1S/C31H32BrN3O3/c1-20-5-6-22(15-21(20)2)29-18-27(26-17-24(32)7-9-28(26)33-29)31(36)35-13-11-34(12-14-35)19-23-16-25(37-3)8-10-30(23)38-4/h5-10,15-18H,11-14,19H2,1-4H3
InChIKeyUKJLULRERCLBMF-UHFFFAOYSA-N
XLogP6.26
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.52
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [6-bromo-2-(3,4-dimethylphenyl)quinolin-4-yl]-[4-[(2,5-dimethoxyphenyl)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
(5-bromo-2-hydroxyphenyl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 52892945
[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(2-phenylphenyl)methanone
CID 37280250
[6-bromo-2-(3-methoxyphenyl)quinolin-4-yl]-morpholin-4-ylmethanone
CID 2965405
[6-bromo-2-(4-methylphenyl)quinolin-4-yl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone
CID 17087821
[6-bromo-2-(4-methylphenyl)quinolin-4-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 5228625
[6-bromo-2-(2-methoxyphenyl)quinolin-4-yl]-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]methanone
CID 17126628
2-(4-bromophenoxy)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone;oxalic acid
CID 17385092
[2-(3-methoxy-4-methylphenyl)quinolin-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 143490050
1-[4-[2-(3,4-dimethylphenyl)-6-fluoroquinoline-4-carbonyl]piperazin-1-yl]ethanone
CID 42750169
(2-aminophenyl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119946117
[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 4259485

Frequently Asked Questions

What is the IUPAC name of [6-bromo-2-(3,4-dimethylphenyl)quinolin-4-yl]-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [6-bromo-2-(3,4-dimethylphenyl)quinolin-4-yl]-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone (CID 17087828) is [6-bromo-2-(3,4-dimethylphenyl)quinolin-4-yl]-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [6-bromo-2-(3,4-dimethylphenyl)quinolin-4-yl]-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [6-bromo-2-(3,4-dimethylphenyl)quinolin-4-yl]-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone is COc1ccc(OC)c(CN2CCN(C(=O)c3cc(-c4ccc(C)c(C)c4)nc4ccc(Br)cc34)CC2)c1.
What is the InChIKey of [6-bromo-2-(3,4-dimethylphenyl)quinolin-4-yl]-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is UKJLULRERCLBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32BrN3O3/c1-20-5-6-22(15-21(20)2)29-18-27(26-17-24(32)7-9-28(26)33-29)31(36)35-13-11-34(12-14-35)19-23-16-25(37-3)8-10-30(23)38-4/h5-10,15-18H,11-14,19H2,1-4H3.
What are the key properties of [6-bromo-2-(3,4-dimethylphenyl)quinolin-4-yl]-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone?
[6-bromo-2-(3,4-dimethylphenyl)quinolin-4-yl]-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 574.52 g/mol, XLogP of 6.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bromo-2-(3,4-dimethylphenyl)quinolin-4-yl]-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 17087828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).