ethyl 2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]acetate

C25H36N4O3 — CID 59451166

IUPACethyl 2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]acetate
SMILESCCOC(=O)CNc1nc2ccccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O
InChIInChI=1S/C25H36N4O3/c1-2-32-23(30)18-26-24-25(31)29(22-13-9-8-12-21(22)27-24)20-14-16-28(17-15-20)19-10-6-4-3-5-7-11-19/h8-9,12-13,19-20H,2-7,10-11,14-18H2,1H3,(H,26,27)
InChIKeyHWZJFIXHBSXMRA-UHFFFAOYSA-N
MW440.59 g/mol
LogP4.12
Rot. Bonds6

About ethyl 2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]acetate

ethyl 2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]acetate (PubChem CID 59451166) has the molecular formula C25H36N4O3 and a molecular weight of 440.59 g/mol. Its IUPAC name is ethyl 2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]acetate
PubChem CID59451166
Molecular FormulaC25H36N4O3
Molecular Weight440.59 g/mol
Exact Mass440.28
IUPAC Nameethyl 2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]acetate
SMILESCCOC(=O)CNc1nc2ccccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O
InChIInChI=1S/C25H36N4O3/c1-2-32-23(30)18-26-24-25(31)29(22-13-9-8-12-21(22)27-24)20-14-16-28(17-15-20)19-10-6-4-3-5-7-11-19/h8-9,12-13,19-20H,2-7,10-11,14-18H2,1H3,(H,26,27)
InChIKeyHWZJFIXHBSXMRA-UHFFFAOYSA-N
XLogP4.12
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]acetate?
The IUPAC name of ethyl 2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]acetate (CID 59451166) is ethyl 2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]acetate?
The canonical SMILES for ethyl 2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]acetate is CCOC(=O)CNc1nc2ccccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O.
What is the InChIKey of ethyl 2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]acetate?
The InChIKey is HWZJFIXHBSXMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3/c1-2-32-23(30)18-26-24-25(31)29(22-13-9-8-12-21(22)27-24)20-14-16-28(17-15-20)19-10-6-4-3-5-7-11-19/h8-9,12-13,19-20H,2-7,10-11,14-18H2,1H3,(H,26,27).
What are the key properties of ethyl 2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]acetate?
ethyl 2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]acetate has a molecular weight of 440.59 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]acetate is sourced from PubChem (CID 59451166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).