[6-bromo-2-(4-propoxyphenyl)quinolin-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone

C29H27BrClN3O2 — CID 5181062

IUPAC[6-bromo-2-(4-propoxyphenyl)quinolin-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
SMILESCCCOc1ccc(-c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)c3cc(Br)ccc3n2)cc1
InChIInChI=1S/C29H27BrClN3O2/c1-2-16-36-24-9-6-20(7-10-24)28-19-26(25-17-21(30)8-11-27(25)32-28)29(35)34-14-12-33(13-15-34)23-5-3-4-22(31)18-23/h3-11,17-19H,2,12-16H2,1H3
InChIKeyDRPOUOKBDIMWSM-UHFFFAOYSA-N
MW564.91 g/mol
LogP7.07
Rot. Bonds6

About [6-bromo-2-(4-propoxyphenyl)quinolin-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone

[6-bromo-2-(4-propoxyphenyl)quinolin-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone (PubChem CID 5181062) has the molecular formula C29H27BrClN3O2 and a molecular weight of 564.91 g/mol. Its IUPAC name is [6-bromo-2-(4-propoxyphenyl)quinolin-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[6-bromo-2-(4-propoxyphenyl)quinolin-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
PubChem CID5181062
Molecular FormulaC29H27BrClN3O2
Molecular Weight564.91 g/mol
Exact Mass563.10
IUPAC Name[6-bromo-2-(4-propoxyphenyl)quinolin-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
SMILESCCCOc1ccc(-c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)c3cc(Br)ccc3n2)cc1
InChIInChI=1S/C29H27BrClN3O2/c1-2-16-36-24-9-6-20(7-10-24)28-19-26(25-17-21(30)8-11-27(25)32-28)29(35)34-14-12-33(13-15-34)23-5-3-4-22(31)18-23/h3-11,17-19H,2,12-16H2,1H3
InChIKeyDRPOUOKBDIMWSM-UHFFFAOYSA-N
XLogP7.07
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.91
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[6-bromo-2-(4-tert-butylphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 3712808
[2-(4-butoxyphenyl)quinolin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 5093684
(4-benzylpiperazin-1-yl)-[6-bromo-2-(4-methoxyphenyl)quinolin-4-yl]methanone
CID 5226155
(6-bromo-2-phenylquinolin-4-yl)-(4-butylpiperazin-1-yl)methanone
CID 17126607
potassium 6-bromo-2-(4-butoxyphenyl)quinoline-4-carboxylate
CID 23711749
[6-bromo-2-(4-methylphenyl)quinolin-4-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 5228625
1-[4-[4-(6-bromo-2-pyridin-4-ylquinoline-4-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 2965502
6-bromo-2-(3-chlorophenyl)quinoline-4-carboxylic acid
CID 3972728
[6-bromo-2-(4-methylphenyl)quinolin-4-yl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone
CID 17087821
(6-chloro-2-pyridin-4-ylquinolin-4-yl)-[4-(3,4-dichlorophenyl)piperazin-1-yl]methanone
CID 17375214
[6-methyl-2-(4-propan-2-ylphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 4283982
[4-(3-chlorophenyl)piperazin-1-yl]-[6-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone
CID 44821884

Frequently Asked Questions

What is the IUPAC name of [6-bromo-2-(4-propoxyphenyl)quinolin-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [6-bromo-2-(4-propoxyphenyl)quinolin-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone (CID 5181062) is [6-bromo-2-(4-propoxyphenyl)quinolin-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [6-bromo-2-(4-propoxyphenyl)quinolin-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [6-bromo-2-(4-propoxyphenyl)quinolin-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone is CCCOc1ccc(-c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)c3cc(Br)ccc3n2)cc1.
What is the InChIKey of [6-bromo-2-(4-propoxyphenyl)quinolin-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone?
The InChIKey is DRPOUOKBDIMWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrClN3O2/c1-2-16-36-24-9-6-20(7-10-24)28-19-26(25-17-21(30)8-11-27(25)32-28)29(35)34-14-12-33(13-15-34)23-5-3-4-22(31)18-23/h3-11,17-19H,2,12-16H2,1H3.
What are the key properties of [6-bromo-2-(4-propoxyphenyl)quinolin-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone?
[6-bromo-2-(4-propoxyphenyl)quinolin-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone has a molecular weight of 564.91 g/mol, XLogP of 7.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bromo-2-(4-propoxyphenyl)quinolin-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 5181062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).