3-(2-aminoethylamino)-1-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)quinoxalin-2-one

C25H37N5O — CID 66819363

IUPAC3-(2-aminoethylamino)-1-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)quinoxalin-2-one
SMILESNCCNc1nc2ccccc2n(C2CC3CCC(C2)N3C2CCCCCCC2)c1=O
InChIInChI=1S/C25H37N5O/c26-14-15-27-24-25(31)30(23-11-7-6-10-22(23)28-24)21-16-19-12-13-20(17-21)29(19)18-8-4-2-1-3-5-9-18/h6-7,10-11,18-21H,1-5,8-9,12-17,26H2,(H,27,28)
InChIKeySDRNXLUNWMHUEL-UHFFFAOYSA-N
MW423.61 g/mol
LogP4.05
Rot. Bonds5

About 3-(2-aminoethylamino)-1-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)quinoxalin-2-one

3-(2-aminoethylamino)-1-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)quinoxalin-2-one (PubChem CID 66819363) has the molecular formula C25H37N5O and a molecular weight of 423.61 g/mol. Its IUPAC name is 3-(2-aminoethylamino)-1-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)quinoxalin-2-one.

Molecular Properties

Compound Name3-(2-aminoethylamino)-1-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)quinoxalin-2-one
PubChem CID66819363
Molecular FormulaC25H37N5O
Molecular Weight423.61 g/mol
Exact Mass423.30
IUPAC Name3-(2-aminoethylamino)-1-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)quinoxalin-2-one
SMILESNCCNc1nc2ccccc2n(C2CC3CCC(C2)N3C2CCCCCCC2)c1=O
InChIInChI=1S/C25H37N5O/c26-14-15-27-24-25(31)30(23-11-7-6-10-22(23)28-24)21-16-19-12-13-20(17-21)29(19)18-8-4-2-1-3-5-9-18/h6-7,10-11,18-21H,1-5,8-9,12-17,26H2,(H,27,28)
InChIKeySDRNXLUNWMHUEL-UHFFFAOYSA-N
XLogP4.05
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.61
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(2-aminoethylamino)-1-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)quinoxalin-2-one with MolForge

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Related Compounds

tert-butyl 2-[2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]ethylamino]acetate
CID 66818867
(2S)-2-[[4-[(5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoic acid
CID 146238966
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
tert-butyl 2-[(2-amino-2-oxoethyl)-[2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]amino]acetate
CID 59451309
methyl 1-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]cyclohexane-1-carboxylate
CID 66819423
sodium;3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;1-[2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]piperidine-4-carboxylic acid;ethyl 1-(2-aminoethyl)piperidine-4-carboxylate;ethyl 1-[2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]piperidine-4-carboxylate;hydroxide
CID 157208396
methyl 5-[[[4-[(5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]methyl]-2-hydroxybenzoate
CID 143769540
(2S)-2-amino-3-hydroxypropanamide;3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;(2S)-2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanamide;dihydrochloride
CID 157156261
1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-diethoxyphosphorylethylamino)quinoxalin-2-one
CID 123173138
ethyl 4-(9-cyclononyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxaline-2-carboxylate
CID 66819528
3-(4-acetylpiperidin-1-yl)-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one
CID 118919113
methyl 2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carbonyl]amino]-4-methylpentanoate
CID 59451185

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethylamino)-1-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)quinoxalin-2-one?
The IUPAC name of 3-(2-aminoethylamino)-1-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)quinoxalin-2-one (CID 66819363) is 3-(2-aminoethylamino)-1-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)quinoxalin-2-one.
What is the SMILES notation for 3-(2-aminoethylamino)-1-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)quinoxalin-2-one?
The canonical SMILES for 3-(2-aminoethylamino)-1-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)quinoxalin-2-one is NCCNc1nc2ccccc2n(C2CC3CCC(C2)N3C2CCCCCCC2)c1=O.
What is the InChIKey of 3-(2-aminoethylamino)-1-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)quinoxalin-2-one?
The InChIKey is SDRNXLUNWMHUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O/c26-14-15-27-24-25(31)30(23-11-7-6-10-22(23)28-24)21-16-19-12-13-20(17-21)29(19)18-8-4-2-1-3-5-9-18/h6-7,10-11,18-21H,1-5,8-9,12-17,26H2,(H,27,28).
What are the key properties of 3-(2-aminoethylamino)-1-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)quinoxalin-2-one?
3-(2-aminoethylamino)-1-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)quinoxalin-2-one has a molecular weight of 423.61 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethylamino)-1-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)quinoxalin-2-one is sourced from PubChem (CID 66819363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).