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

C26H38N4O3 — CID 59450939

IUPACethyl 3-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]propanoate
SMILESCCOC(=O)CCNc1nc2ccccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O
InChIInChI=1S/C26H38N4O3/c1-2-33-24(31)14-17-27-25-26(32)30(23-13-9-8-12-22(23)28-25)21-15-18-29(19-16-21)20-10-6-4-3-5-7-11-20/h8-9,12-13,20-21H,2-7,10-11,14-19H2,1H3,(H,27,28)
InChIKeyMBPGHRSQRRNSJR-UHFFFAOYSA-N
MW454.62 g/mol
LogP4.51
Rot. Bonds7

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

ethyl 3-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]propanoate (PubChem CID 59450939) has the molecular formula C26H38N4O3 and a molecular weight of 454.62 g/mol. Its IUPAC name is ethyl 3-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]propanoate
PubChem CID59450939
Molecular FormulaC26H38N4O3
Molecular Weight454.62 g/mol
Exact Mass454.29
IUPAC Nameethyl 3-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]propanoate
SMILESCCOC(=O)CCNc1nc2ccccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O
InChIInChI=1S/C26H38N4O3/c1-2-33-24(31)14-17-27-25-26(32)30(23-13-9-8-12-22(23)28-25)21-15-18-29(19-16-21)20-10-6-4-3-5-7-11-20/h8-9,12-13,20-21H,2-7,10-11,14-19H2,1H3,(H,27,28)
InChIKeyMBPGHRSQRRNSJR-UHFFFAOYSA-N
XLogP4.51
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]propanoate with MolForge

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Related Compounds

3-(benzylamino)-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one
CID 59450940
1-(1-cyclooctylpiperidin-4-yl)-3-methylquinoxalin-2-one
CID 118919117
ethyl 1-[2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]ethyl]pyrrolidine-3-carboxylate
CID 146238911
2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]propanal
CID 146238944
ethyl 4-[4-(9-cyclodecyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]-4-oxobutanoate
CID 123542648
1-(1-cyclooctylpiperidin-4-yl)-3-(4-hydroxypiperidin-1-yl)quinoxalin-2-one
CID 59451085
1-(1-cyclooctylpiperidin-4-yl)-3-[(6-methoxy-3-pyridinyl)amino]quinoxalin-2-one
CID 66827852
tert-butyl 2-[2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]ethylamino]acetate
CID 66818867
3-(2-aminoethylamino)-1-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)quinoxalin-2-one
CID 66819363
1-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidine-3-carboxylic acid
CID 59451028
4-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]-3-methylbutanoic acid
CID 159717370
4-(1-cyclooctylpiperidin-4-yl)-N-(2,3-dihydroxypropyl)-3-oxoquinoxaline-2-carboxamide
CID 59451176

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]propanoate?
The IUPAC name of ethyl 3-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]propanoate (CID 59450939) is ethyl 3-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]propanoate?
The canonical SMILES for ethyl 3-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]propanoate is CCOC(=O)CCNc1nc2ccccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O.
What is the InChIKey of ethyl 3-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]propanoate?
The InChIKey is MBPGHRSQRRNSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O3/c1-2-33-24(31)14-17-27-25-26(32)30(23-13-9-8-12-22(23)28-25)21-15-18-29(19-16-21)20-10-6-4-3-5-7-11-20/h8-9,12-13,20-21H,2-7,10-11,14-19H2,1H3,(H,27,28).
What are the key properties of ethyl 3-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]propanoate?
ethyl 3-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]propanoate has a molecular weight of 454.62 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]propanoate is sourced from PubChem (CID 59450939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).