[4-[9-(8-methyl-5-tricyclo[5.2.1.03,9]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]phosphonic acid

C27H36N3O4P — CID 123210140

IUPAC[4-[9-(8-methyl-5-tricyclo[5.2.1.03,9]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]phosphonic acid
SMILESCC1C2CC3CC(CC(N4C5CCCC4CC(n4c(=O)c(P(=O)(O)O)nc6ccccc64)C5)C2)C31
InChIInChI=1S/C27H36N3O4P/c1-15-16-9-17-10-18(25(15)17)12-21(11-16)29-19-5-4-6-20(29)14-22(13-19)30-24-8-3-2-7-23(24)28-26(27(30)31)35(32,33)34/h2-3,7-8,15-22,25H,4-6,9-14H2,1H3,(H2,32,33,34)
InChIKeyWNALBNWUNRULNG-UHFFFAOYSA-N
MW497.58 g/mol
LogP3.83
Rot. Bonds3

About [4-[9-(8-methyl-5-tricyclo[5.2.1.03,9]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]phosphonic acid

[4-[9-(8-methyl-5-tricyclo[5.2.1.03,9]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]phosphonic acid (PubChem CID 123210140) has the molecular formula C27H36N3O4P and a molecular weight of 497.58 g/mol. Its IUPAC name is [4-[9-(8-methyl-5-tricyclo[5.2.1.03,9]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]phosphonic acid.

Molecular Properties

Compound Name[4-[9-(8-methyl-5-tricyclo[5.2.1.03,9]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]phosphonic acid
PubChem CID123210140
Molecular FormulaC27H36N3O4P
Molecular Weight497.58 g/mol
Exact Mass497.24
IUPAC Name[4-[9-(8-methyl-5-tricyclo[5.2.1.03,9]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]phosphonic acid
SMILESCC1C2CC3CC(CC(N4C5CCCC4CC(n4c(=O)c(P(=O)(O)O)nc6ccccc64)C5)C2)C31
InChIInChI=1S/C27H36N3O4P/c1-15-16-9-17-10-18(25(15)17)12-21(11-16)29-19-5-4-6-20(29)14-22(13-19)30-24-8-3-2-7-23(24)28-26(27(30)31)35(32,33)34/h2-3,7-8,15-22,25H,4-6,9-14H2,1H3,(H2,32,33,34)
InChIKeyWNALBNWUNRULNG-UHFFFAOYSA-N
XLogP3.83
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [4-[9-(8-methyl-5-tricyclo[5.2.1.03,9]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]phosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[9-(8-methyl-5-tricyclo[5.2.1.03,9]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]phosphonic acid?
The IUPAC name of [4-[9-(8-methyl-5-tricyclo[5.2.1.03,9]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]phosphonic acid (CID 123210140) is [4-[9-(8-methyl-5-tricyclo[5.2.1.03,9]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]phosphonic acid.
What is the SMILES notation for [4-[9-(8-methyl-5-tricyclo[5.2.1.03,9]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]phosphonic acid?
The canonical SMILES for [4-[9-(8-methyl-5-tricyclo[5.2.1.03,9]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]phosphonic acid is CC1C2CC3CC(CC(N4C5CCCC4CC(n4c(=O)c(P(=O)(O)O)nc6ccccc64)C5)C2)C31.
What is the InChIKey of [4-[9-(8-methyl-5-tricyclo[5.2.1.03,9]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]phosphonic acid?
The InChIKey is WNALBNWUNRULNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N3O4P/c1-15-16-9-17-10-18(25(15)17)12-21(11-16)29-19-5-4-6-20(29)14-22(13-19)30-24-8-3-2-7-23(24)28-26(27(30)31)35(32,33)34/h2-3,7-8,15-22,25H,4-6,9-14H2,1H3,(H2,32,33,34).
What are the key properties of [4-[9-(8-methyl-5-tricyclo[5.2.1.03,9]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]phosphonic acid?
[4-[9-(8-methyl-5-tricyclo[5.2.1.03,9]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]phosphonic acid has a molecular weight of 497.58 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[9-(8-methyl-5-tricyclo[5.2.1.03,9]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]phosphonic acid is sourced from PubChem (CID 123210140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).