1-[(3R,5S)-1,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-oxo-1H-pyrimidin-5-yl)quinoxalin-2-one

C22H25N5O2 — CID 144564492

IUPAC1-[(3R,5S)-1,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-oxo-1H-pyrimidin-5-yl)quinoxalin-2-one
SMILESCN1[C@H]2CCCC1(C)C[C@H](n1c(=O)c(-c3cnc(=O)[nH]c3)nc3ccccc31)C2
InChIInChI=1S/C22H25N5O2/c1-22-9-5-6-15(26(22)2)10-16(11-22)27-18-8-4-3-7-17(18)25-19(20(27)28)14-12-23-21(29)24-13-14/h3-4,7-8,12-13,15-16H,5-6,9-11H2,1-2H3,(H,23,24,29)/t15-,16+,22?/m0/s1
InChIKeyPIYMYGQBCQMDOC-OKFXBHNASA-N
MW391.48 g/mol
LogP2.72
Rot. Bonds2

About 1-[(3R,5S)-1,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-oxo-1H-pyrimidin-5-yl)quinoxalin-2-one

1-[(3R,5S)-1,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-oxo-1H-pyrimidin-5-yl)quinoxalin-2-one (PubChem CID 144564492) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 1-[(3R,5S)-1,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-oxo-1H-pyrimidin-5-yl)quinoxalin-2-one.

Molecular Properties

Compound Name1-[(3R,5S)-1,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-oxo-1H-pyrimidin-5-yl)quinoxalin-2-one
PubChem CID144564492
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name1-[(3R,5S)-1,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-oxo-1H-pyrimidin-5-yl)quinoxalin-2-one
SMILESCN1[C@H]2CCCC1(C)C[C@H](n1c(=O)c(-c3cnc(=O)[nH]c3)nc3ccccc31)C2
InChIInChI=1S/C22H25N5O2/c1-22-9-5-6-15(26(22)2)10-16(11-22)27-18-8-4-3-7-17(18)25-19(20(27)28)14-12-23-21(29)24-13-14/h3-4,7-8,12-13,15-16H,5-6,9-11H2,1-2H3,(H,23,24,29)/t15-,16+,22?/m0/s1
InChIKeyPIYMYGQBCQMDOC-OKFXBHNASA-N
XLogP2.72
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(3R,5S)-1,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-oxo-1H-pyrimidin-5-yl)quinoxalin-2-one with MolForge

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Related Compounds

1-[9-(7-bicyclo[4.2.2]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-oxo-1H-pyrimidin-5-yl)quinoxalin-2-one
CID 137104553
2-oxo-5-[3-oxo-4-[(1R,5S)-9-[(1S,3S,5R,7S)-5-tricyclo[5.2.1.03,9]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]-1H-pyridine-3-carboxylic acid
CID 154940000
1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(5-fluoro-2-methoxy-3-pyridinyl)quinoxalin-2-one
CID 123619801
1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(6-oxo-1H-pyrazin-2-yl)quinoxalin-2-one
CID 118242030
1-[(1R,5S)-9-[(3R,5S,7R)-1,7-dimethyl-3-bicyclo[3.2.1]octanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(6-oxo-1H-pyridin-2-yl)quinoxalin-2-one;molecular hydrogen
CID 144564483
1-(9-azabicyclo[3.3.1]nonan-3-yl)-3-(5-fluoro-2-oxo-1H-pyridin-3-yl)quinoxalin-2-one
CID 144564284
1-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(5-oxo-4H-1,2,4-triazol-1-yl)quinoxalin-2-one
CID 163723507
1-(9-azabicyclo[3.3.1]nonan-3-yl)-3-(6-oxo-1H-pyridin-2-yl)quinoxalin-2-one;bicyclo[3.3.1]nonane
CID 144564543
1-(6-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-oxo-1H-pyrimidin-6-yl)quinoxalin-2-one
CID 144564539
[(1S,3R,5S)-3-(3-carboxy-2-oxoquinoxalin-1-yl)-8-cycloundecyl-8-azabicyclo[3.2.1]octan-1-yl]-methylidyneazanium
CID 163481848
1-[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(6-oxo-1H-pyrazin-2-yl)quinoxalin-2-one;bicyclo[3.3.1]nonane;molecular hydrogen
CID 144564407
1-[8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(6-oxo-1H-pyridin-2-yl)quinoxalin-2-one
CID 123165896

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-1,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-oxo-1H-pyrimidin-5-yl)quinoxalin-2-one?
The IUPAC name of 1-[(3R,5S)-1,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-oxo-1H-pyrimidin-5-yl)quinoxalin-2-one (CID 144564492) is 1-[(3R,5S)-1,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-oxo-1H-pyrimidin-5-yl)quinoxalin-2-one.
What is the SMILES notation for 1-[(3R,5S)-1,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-oxo-1H-pyrimidin-5-yl)quinoxalin-2-one?
The canonical SMILES for 1-[(3R,5S)-1,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-oxo-1H-pyrimidin-5-yl)quinoxalin-2-one is CN1[C@H]2CCCC1(C)C[C@H](n1c(=O)c(-c3cnc(=O)[nH]c3)nc3ccccc31)C2.
What is the InChIKey of 1-[(3R,5S)-1,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-oxo-1H-pyrimidin-5-yl)quinoxalin-2-one?
The InChIKey is PIYMYGQBCQMDOC-OKFXBHNASA-N. The full InChI is InChI=1S/C22H25N5O2/c1-22-9-5-6-15(26(22)2)10-16(11-22)27-18-8-4-3-7-17(18)25-19(20(27)28)14-12-23-21(29)24-13-14/h3-4,7-8,12-13,15-16H,5-6,9-11H2,1-2H3,(H,23,24,29)/t15-,16+,22?/m0/s1.
What are the key properties of 1-[(3R,5S)-1,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-oxo-1H-pyrimidin-5-yl)quinoxalin-2-one?
1-[(3R,5S)-1,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-oxo-1H-pyrimidin-5-yl)quinoxalin-2-one has a molecular weight of 391.48 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S)-1,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-oxo-1H-pyrimidin-5-yl)quinoxalin-2-one is sourced from PubChem (CID 144564492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).