1-(6-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-oxo-1H-pyrimidin-6-yl)quinoxalin-2-one

C21H23N5O2 — CID 144564539

IUPAC1-(6-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-oxo-1H-pyrimidin-6-yl)quinoxalin-2-one
SMILESCC1CCC2CC(n3c(=O)c(-c4ccnc(=O)[nH]4)nc4ccccc43)CC1N2
InChIInChI=1S/C21H23N5O2/c1-12-6-7-13-10-14(11-17(12)23-13)26-18-5-3-2-4-15(18)24-19(20(26)27)16-8-9-22-21(28)25-16/h2-5,8-9,12-14,17,23H,6-7,10-11H2,1H3,(H,22,25,28)
InChIKeyNJKIWSIXUGCTNS-UHFFFAOYSA-N
MW377.45 g/mol
LogP2.24
Rot. Bonds2

About 1-(6-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-oxo-1H-pyrimidin-6-yl)quinoxalin-2-one

1-(6-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-oxo-1H-pyrimidin-6-yl)quinoxalin-2-one (PubChem CID 144564539) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 1-(6-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-oxo-1H-pyrimidin-6-yl)quinoxalin-2-one.

Molecular Properties

Compound Name1-(6-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-oxo-1H-pyrimidin-6-yl)quinoxalin-2-one
PubChem CID144564539
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name1-(6-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-oxo-1H-pyrimidin-6-yl)quinoxalin-2-one
SMILESCC1CCC2CC(n3c(=O)c(-c4ccnc(=O)[nH]4)nc4ccccc43)CC1N2
InChIInChI=1S/C21H23N5O2/c1-12-6-7-13-10-14(11-17(12)23-13)26-18-5-3-2-4-15(18)24-19(20(26)27)16-8-9-22-21(28)25-16/h2-5,8-9,12-14,17,23H,6-7,10-11H2,1H3,(H,22,25,28)
InChIKeyNJKIWSIXUGCTNS-UHFFFAOYSA-N
XLogP2.24
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1-cyclooctylpiperidin-4-yl)-N-methyl-3-oxoquinoxaline-2-carboxamide
CID 59451310
Quinoxalin-2(1H)-one, 3-methyl-1-(octahydro-2H-quinolizin-1-ylmethyl)-, trans-
CID 24845957
2-(4-Methylpiperazin-1-yl)-N-[4-(6-oxo-3,4,6,7-tetrahydro-2H-pyrimido[1,2-c]quinazolin-3-yl)phenyl]acetamide
CID 136344346
3-Methyl-1-(octahydro-2H-quinolizin-1-ylmethyl)-2(1H)-quinoxalinone
CID 494345
3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1-[(1R,3S)-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-one
CID 154939812
N-({1-[(2-Fluorophenyl)methyl]piperidin-4-YL}methyl)-3-(3-methyl-2-oxo-1,2-dihydroquinoxalin-1-YL)propanamide
CID 46324478
1-[[(9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-methylquinoxalin-2-one
CID 356601
N-(1-benzylpiperidin-4-yl)-4-methyl-3-oxo-3,4-dihydroquinoxaline-2-carboxamide
CID 46364995
3-[[4-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenyl]piperazin-1-yl]methyl]-1H-quinoxalin-2-one
CID 70313257
1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(6-oxo-1H-pyridin-2-yl)quinoxalin-2-one
CID 89964094
1-[(1S,5R)-9-[2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(6-oxo-1H-pyridin-2-yl)quinoxalin-2-one
CID 89964317
1-[(1S,5R)-9-[2-[(1R,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(6-oxo-1H-pyridin-2-yl)quinoxalin-2-one
CID 89964318

Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-oxo-1H-pyrimidin-6-yl)quinoxalin-2-one?
The IUPAC name of 1-(6-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-oxo-1H-pyrimidin-6-yl)quinoxalin-2-one (CID 144564539) is 1-(6-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-oxo-1H-pyrimidin-6-yl)quinoxalin-2-one.
What is the SMILES notation for 1-(6-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-oxo-1H-pyrimidin-6-yl)quinoxalin-2-one?
The canonical SMILES for 1-(6-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-oxo-1H-pyrimidin-6-yl)quinoxalin-2-one is CC1CCC2CC(n3c(=O)c(-c4ccnc(=O)[nH]4)nc4ccccc43)CC1N2.
What is the InChIKey of 1-(6-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-oxo-1H-pyrimidin-6-yl)quinoxalin-2-one?
The InChIKey is NJKIWSIXUGCTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-12-6-7-13-10-14(11-17(12)23-13)26-18-5-3-2-4-15(18)24-19(20(26)27)16-8-9-22-21(28)25-16/h2-5,8-9,12-14,17,23H,6-7,10-11H2,1H3,(H,22,25,28).
What are the key properties of 1-(6-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-oxo-1H-pyrimidin-6-yl)quinoxalin-2-one?
1-(6-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-oxo-1H-pyrimidin-6-yl)quinoxalin-2-one has a molecular weight of 377.45 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-oxo-1H-pyrimidin-6-yl)quinoxalin-2-one is sourced from PubChem (CID 144564539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).