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

C29H39N5O2 — CID 144564407

IUPAC1-[(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
SMILESC1CC2CCCC(C1)C2.O=c1cncc(-c2nc3ccccc3n(C3C[C@H]4CCC[C@@H](C3)N4)c2=O)[nH]1.[H][H]
InChIInChI=1S/C20H21N5O2.C9H16.H2/c26-18-11-21-10-16(23-18)19-20(27)25(17-7-2-1-6-15(17)24-19)14-8-12-4-3-5-13(9-14)22-12;1-3-8-5-2-6-9(4-1)7-8;/h1-2,6-7,10-14,22H,3-5,8-9H2,(H,23,26);8-9H,1-7H2;1H/t12-,13+,14?;;
InChIKeyOLQOSLPJNMXCDS-KTQBPQCJSA-N
MW489.66 g/mol
LogP5.22
Rot. Bonds2

About 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

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 (PubChem CID 144564407) has the molecular formula C29H39N5O2 and a molecular weight of 489.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID144564407
Molecular FormulaC29H39N5O2
Molecular Weight489.66 g/mol
Exact Mass489.31
IUPAC Name1-[(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
SMILESC1CC2CCCC(C1)C2.O=c1cncc(-c2nc3ccccc3n(C3C[C@H]4CCC[C@@H](C3)N4)c2=O)[nH]1.[H][H]
InChIInChI=1S/C20H21N5O2.C9H16.H2/c26-18-11-21-10-16(23-18)19-20(27)25(17-7-2-1-6-15(17)24-19)14-8-12-4-3-5-13(9-14)22-12;1-3-8-5-2-6-9(4-1)7-8;/h1-2,6-7,10-14,22H,3-5,8-9H2,(H,23,26);8-9H,1-7H2;1H/t12-,13+,14?;;
InChIKeyOLQOSLPJNMXCDS-KTQBPQCJSA-N
XLogP5.22
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-[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-[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
4-(9-azabicyclo[3.3.1]nonan-3-yl)-N'-hydroxy-3-oxoquinoxaline-2-carboximidamide;bicyclo[3.3.1]nonane
CID 144657639
1-(9-azabicyclo[3.3.1]nonan-3-yl)-3-(5-fluoro-2-oxo-1H-pyridin-3-yl)quinoxalin-2-one
CID 144564284
1-(6-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-oxo-1H-pyrimidin-6-yl)quinoxalin-2-one
CID 144564539
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-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]benzimidazol-2-amine
CID 53260727
3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1-[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-one;(5S)-2-methylbicyclo[3.3.1]nonane
CID 144564439
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
(2Z)-2-(1-amino-3-methylbutan-2-yl)oxyimino-2-[4-(9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]acetic acid;bicyclo[3.3.1]nonane;formaldehyde
CID 144657737
ethyl 4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate
CID 59450913

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1CC2CCCC(C1)C2.O=c1cncc(-c2nc3ccccc3n(C3C[C@H]4CCC[C@@H](C3)N4)c2=O)[nH]1.[H][H].
What is the InChIKey of 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?
The InChIKey is OLQOSLPJNMXCDS-KTQBPQCJSA-N. The full InChI is InChI=1S/C20H21N5O2.C9H16.H2/c26-18-11-21-10-16(23-18)19-20(27)25(17-7-2-1-6-15(17)24-19)14-8-12-4-3-5-13(9-14)22-12;1-3-8-5-2-6-9(4-1)7-8;/h1-2,6-7,10-14,22H,3-5,8-9H2,(H,23,26);8-9H,1-7H2;1H/t12-,13+,14?;;.
What are the key properties of 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?
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 has a molecular weight of 489.66 g/mol, XLogP of 5.22, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144564407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).