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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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).