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

C30H37N5O2 — CID 137104553

IUPAC1-[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
SMILESO=c1ncc(-c2nc3ccccc3n(C3CC4CCCC(C3)N4C3CC4CCCCC3CC4)c2=O)c[nH]1
InChIInChI=1S/C30H37N5O2/c36-29-28(21-17-31-30(37)32-18-21)33-25-10-3-4-11-26(25)35(29)24-15-22-8-5-9-23(16-24)34(22)27-14-19-6-1-2-7-20(27)13-12-19/h3-4,10-11,17-20,22-24,27H,1-2,5-9,12-16H2,(H,31,32,37)
InChIKeyCDLOLIVDPRAPBT-UHFFFAOYSA-N
MW499.66 g/mol
LogP5.06
Rot. Bonds3

About 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

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 (PubChem CID 137104553) has the molecular formula C30H37N5O2 and a molecular weight of 499.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID137104553
Molecular FormulaC30H37N5O2
Molecular Weight499.66 g/mol
Exact Mass499.29
IUPAC Name1-[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
SMILESO=c1ncc(-c2nc3ccccc3n(C3CC4CCCC(C3)N4C3CC4CCCCC3CC4)c2=O)c[nH]1
InChIInChI=1S/C30H37N5O2/c36-29-28(21-17-31-30(37)32-18-21)33-25-10-3-4-11-26(25)35(29)24-15-22-8-5-9-23(16-24)34(22)27-14-19-6-1-2-7-20(27)13-12-19/h3-4,10-11,17-20,22-24,27H,1-2,5-9,12-16H2,(H,31,32,37)
InChIKeyCDLOLIVDPRAPBT-UHFFFAOYSA-N
XLogP5.06
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.66
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
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-[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
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-azabicyclo[3.3.1]nonan-3-yl)-3-(6-oxo-1H-pyridin-2-yl)quinoxalin-2-one;bicyclo[3.3.1]nonane
CID 144564543
2-[3-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-5-oxo-1H-1,2,4-triazol-4-yl]acetic acid
CID 118242069
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
(2S)-1-[4-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid
CID 71566726
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1ncc(-c2nc3ccccc3n(C3CC4CCCC(C3)N4C3CC4CCCCC3CC4)c2=O)c[nH]1.
What is the InChIKey of 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?
The InChIKey is CDLOLIVDPRAPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O2/c36-29-28(21-17-31-30(37)32-18-21)33-25-10-3-4-11-26(25)35(29)24-15-22-8-5-9-23(16-24)34(22)27-14-19-6-1-2-7-20(27)13-12-19/h3-4,10-11,17-20,22-24,27H,1-2,5-9,12-16H2,(H,31,32,37).
What are the key properties of 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?
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 has a molecular weight of 499.66 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137104553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).