methyl 4-[5-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]quinolin-8-yl]benzoate

C25H27N3O3 — CID 22730448

IUPACmethyl 4-[5-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]quinolin-8-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(CCC(=O)N3CCN(C)CC3)c3cccnc23)cc1
InChIInChI=1S/C25H27N3O3/c1-27-14-16-28(17-15-27)23(29)12-10-19-9-11-22(24-21(19)4-3-13-26-24)18-5-7-20(8-6-18)25(30)31-2/h3-9,11,13H,10,12,14-17H2,1-2H3
InChIKeyZUEUYRLYKNIUSE-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.39
Rot. Bonds5

About methyl 4-[5-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]quinolin-8-yl]benzoate

methyl 4-[5-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]quinolin-8-yl]benzoate (PubChem CID 22730448) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is methyl 4-[5-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]quinolin-8-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]quinolin-8-yl]benzoate
PubChem CID22730448
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Namemethyl 4-[5-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]quinolin-8-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(CCC(=O)N3CCN(C)CC3)c3cccnc23)cc1
InChIInChI=1S/C25H27N3O3/c1-27-14-16-28(17-15-27)23(29)12-10-19-9-11-22(24-21(19)4-3-13-26-24)18-5-7-20(8-6-18)25(30)31-2/h3-9,11,13H,10,12,14-17H2,1-2H3
InChIKeyZUEUYRLYKNIUSE-UHFFFAOYSA-N
XLogP3.39
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]quinolin-8-yl]benzoate?
The IUPAC name of methyl 4-[5-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]quinolin-8-yl]benzoate (CID 22730448) is methyl 4-[5-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]quinolin-8-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]quinolin-8-yl]benzoate?
The canonical SMILES for methyl 4-[5-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]quinolin-8-yl]benzoate is COC(=O)c1ccc(-c2ccc(CCC(=O)N3CCN(C)CC3)c3cccnc23)cc1.
What is the InChIKey of methyl 4-[5-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]quinolin-8-yl]benzoate?
The InChIKey is ZUEUYRLYKNIUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-27-14-16-28(17-15-27)23(29)12-10-19-9-11-22(24-21(19)4-3-13-26-24)18-5-7-20(8-6-18)25(30)31-2/h3-9,11,13H,10,12,14-17H2,1-2H3.
What are the key properties of methyl 4-[5-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]quinolin-8-yl]benzoate?
methyl 4-[5-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]quinolin-8-yl]benzoate has a molecular weight of 417.51 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]quinolin-8-yl]benzoate is sourced from PubChem (CID 22730448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).