[4-[2-(3-bromophenyl)-8-methylquinoline-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone

C26H22BrN3O3 — CID 2221283

IUPAC[4-[2-(3-bromophenyl)-8-methylquinoline-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCc1cccc2c(C(=O)N3CCN(C(=O)c4ccco4)CC3)cc(-c3cccc(Br)c3)nc12
InChIInChI=1S/C26H22BrN3O3/c1-17-5-2-8-20-21(16-22(28-24(17)20)18-6-3-7-19(27)15-18)25(31)29-10-12-30(13-11-29)26(32)23-9-4-14-33-23/h2-9,14-16H,10-13H2,1H3
InChIKeyUIQFBSZKGJMVGL-UHFFFAOYSA-N
MW504.38 g/mol
LogP5.16
Rot. Bonds3

About [4-[2-(3-bromophenyl)-8-methylquinoline-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone

[4-[2-(3-bromophenyl)-8-methylquinoline-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 2221283) has the molecular formula C26H22BrN3O3 and a molecular weight of 504.38 g/mol. Its IUPAC name is [4-[2-(3-bromophenyl)-8-methylquinoline-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[2-(3-bromophenyl)-8-methylquinoline-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
PubChem CID2221283
Molecular FormulaC26H22BrN3O3
Molecular Weight504.38 g/mol
Exact Mass503.08
IUPAC Name[4-[2-(3-bromophenyl)-8-methylquinoline-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCc1cccc2c(C(=O)N3CCN(C(=O)c4ccco4)CC3)cc(-c3cccc(Br)c3)nc12
InChIInChI=1S/C26H22BrN3O3/c1-17-5-2-8-20-21(16-22(28-24(17)20)18-6-3-7-19(27)15-18)25(31)29-10-12-30(13-11-29)26(32)23-9-4-14-33-23/h2-9,14-16H,10-13H2,1H3
InChIKeyUIQFBSZKGJMVGL-UHFFFAOYSA-N
XLogP5.16
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.38
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-bromophenyl)-8-methylquinoline-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[2-(3-bromophenyl)-8-methylquinoline-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone (CID 2221283) is [4-[2-(3-bromophenyl)-8-methylquinoline-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[2-(3-bromophenyl)-8-methylquinoline-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[2-(3-bromophenyl)-8-methylquinoline-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone is Cc1cccc2c(C(=O)N3CCN(C(=O)c4ccco4)CC3)cc(-c3cccc(Br)c3)nc12.
What is the InChIKey of [4-[2-(3-bromophenyl)-8-methylquinoline-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is UIQFBSZKGJMVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrN3O3/c1-17-5-2-8-20-21(16-22(28-24(17)20)18-6-3-7-19(27)15-18)25(31)29-10-12-30(13-11-29)26(32)23-9-4-14-33-23/h2-9,14-16H,10-13H2,1H3.
What are the key properties of [4-[2-(3-bromophenyl)-8-methylquinoline-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone?
[4-[2-(3-bromophenyl)-8-methylquinoline-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 504.38 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-bromophenyl)-8-methylquinoline-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 2221283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).