(3,4-dimethoxyphenyl)-[4-[2-(4-fluorophenyl)quinoline-4-carbonyl]piperazin-1-yl]methanone

C29H26FN3O4 — CID 32999582

IUPAC(3,4-dimethoxyphenyl)-[4-[2-(4-fluorophenyl)quinoline-4-carbonyl]piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(C(=O)c3cc(-c4ccc(F)cc4)nc4ccccc34)CC2)cc1OC
InChIInChI=1S/C29H26FN3O4/c1-36-26-12-9-20(17-27(26)37-2)28(34)32-13-15-33(16-14-32)29(35)23-18-25(19-7-10-21(30)11-8-19)31-24-6-4-3-5-22(23)24/h3-12,17-18H,13-16H2,1-2H3
InChIKeyIVRHMJALOMZROR-UHFFFAOYSA-N
MW499.54 g/mol
LogP4.66
Rot. Bonds5

About (3,4-dimethoxyphenyl)-[4-[2-(4-fluorophenyl)quinoline-4-carbonyl]piperazin-1-yl]methanone

(3,4-dimethoxyphenyl)-[4-[2-(4-fluorophenyl)quinoline-4-carbonyl]piperazin-1-yl]methanone (PubChem CID 32999582) has the molecular formula C29H26FN3O4 and a molecular weight of 499.54 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-[4-[2-(4-fluorophenyl)quinoline-4-carbonyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-[4-[2-(4-fluorophenyl)quinoline-4-carbonyl]piperazin-1-yl]methanone
PubChem CID32999582
Molecular FormulaC29H26FN3O4
Molecular Weight499.54 g/mol
Exact Mass499.19
IUPAC Name(3,4-dimethoxyphenyl)-[4-[2-(4-fluorophenyl)quinoline-4-carbonyl]piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(C(=O)c3cc(-c4ccc(F)cc4)nc4ccccc34)CC2)cc1OC
InChIInChI=1S/C29H26FN3O4/c1-36-26-12-9-20(17-27(26)37-2)28(34)32-13-15-33(16-14-32)29(35)23-18-25(19-7-10-21(30)11-8-19)31-24-6-4-3-5-22(23)24/h3-12,17-18H,13-16H2,1-2H3
InChIKeyIVRHMJALOMZROR-UHFFFAOYSA-N
XLogP4.66
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-[4-[2-(4-fluorophenyl)quinoline-4-carbonyl]piperazin-1-yl]methanone?
The IUPAC name of (3,4-dimethoxyphenyl)-[4-[2-(4-fluorophenyl)quinoline-4-carbonyl]piperazin-1-yl]methanone (CID 32999582) is (3,4-dimethoxyphenyl)-[4-[2-(4-fluorophenyl)quinoline-4-carbonyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3,4-dimethoxyphenyl)-[4-[2-(4-fluorophenyl)quinoline-4-carbonyl]piperazin-1-yl]methanone?
The canonical SMILES for (3,4-dimethoxyphenyl)-[4-[2-(4-fluorophenyl)quinoline-4-carbonyl]piperazin-1-yl]methanone is COc1ccc(C(=O)N2CCN(C(=O)c3cc(-c4ccc(F)cc4)nc4ccccc34)CC2)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)-[4-[2-(4-fluorophenyl)quinoline-4-carbonyl]piperazin-1-yl]methanone?
The InChIKey is IVRHMJALOMZROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN3O4/c1-36-26-12-9-20(17-27(26)37-2)28(34)32-13-15-33(16-14-32)29(35)23-18-25(19-7-10-21(30)11-8-19)31-24-6-4-3-5-22(23)24/h3-12,17-18H,13-16H2,1-2H3.
What are the key properties of (3,4-dimethoxyphenyl)-[4-[2-(4-fluorophenyl)quinoline-4-carbonyl]piperazin-1-yl]methanone?
(3,4-dimethoxyphenyl)-[4-[2-(4-fluorophenyl)quinoline-4-carbonyl]piperazin-1-yl]methanone has a molecular weight of 499.54 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-[4-[2-(4-fluorophenyl)quinoline-4-carbonyl]piperazin-1-yl]methanone is sourced from PubChem (CID 32999582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).