2-[2-[4-[8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-6-oxo-1-pyridinyl]acetic acid

C32H38N4O4 — CID 123407668

IUPAC2-[2-[4-[8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-6-oxo-1-pyridinyl]acetic acid
SMILESO=C(O)Cn1c(-c2nc3ccccc3n(C3CC4CCC(C3)N4C3CC4CCCCC(C4)C3)c2=O)cccc1=O
InChIInChI=1S/C32H38N4O4/c37-29-11-5-10-28(34(29)19-30(38)39)31-32(40)36(27-9-4-3-8-26(27)33-31)25-17-22-12-13-23(18-25)35(22)24-15-20-6-1-2-7-21(14-20)16-24/h3-5,8-11,20-25H,1-2,6-7,12-19H2,(H,38,39)
InChIKeyKMEUQZQUBYKZQZ-UHFFFAOYSA-N
MW542.68 g/mol
LogP4.84
Rot. Bonds5

About 2-[2-[4-[8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-6-oxo-1-pyridinyl]acetic acid

2-[2-[4-[8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-6-oxo-1-pyridinyl]acetic acid (PubChem CID 123407668) has the molecular formula C32H38N4O4 and a molecular weight of 542.68 g/mol. Its IUPAC name is 2-[2-[4-[8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-6-oxo-1-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-6-oxo-1-pyridinyl]acetic acid
PubChem CID123407668
Molecular FormulaC32H38N4O4
Molecular Weight542.68 g/mol
Exact Mass542.29
IUPAC Name2-[2-[4-[8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-6-oxo-1-pyridinyl]acetic acid
SMILESO=C(O)Cn1c(-c2nc3ccccc3n(C3CC4CCC(C3)N4C3CC4CCCCC(C4)C3)c2=O)cccc1=O
InChIInChI=1S/C32H38N4O4/c37-29-11-5-10-28(34(29)19-30(38)39)31-32(40)36(27-9-4-3-8-26(27)33-31)25-17-22-12-13-23(18-25)35(22)24-15-20-6-1-2-7-21(14-20)16-24/h3-5,8-11,20-25H,1-2,6-7,12-19H2,(H,38,39)
InChIKeyKMEUQZQUBYKZQZ-UHFFFAOYSA-N
XLogP4.84
TPSA97.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.68
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2-[4-[8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-6-oxo-1-pyridinyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[2-[4-[(1R,5S)-9-(cyclodecapentaenyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-6-oxo-1-pyridinyl]acetic acid
CID 144564322
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-[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
2-[1-[4-[(1R,5S)-8-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid
CID 123153333
2-[2-[1-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]pyrrolidin-1-yl]acetic acid;ethane
CID 144657913
4-[4-[(1R,5S)-8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid
CID 123192399
(2Z)-2-[4-[(1R,5S)-8-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid
CID 90264605
(2Z)-2-[4-[(1R,5S)-8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid
CID 90264730
2-[3-[(1S,5R)-9-[(1R,6S)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetic acid
CID 90268077
2-[(2S)-2-[[1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methyl]piperidin-1-yl]acetic acid
CID 90257293
2-[4-[(5R)-9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid
CID 90255439
2-[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]ethylideneamino]oxyacetic acid
CID 123502877

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-6-oxo-1-pyridinyl]acetic acid?
The IUPAC name of 2-[2-[4-[8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-6-oxo-1-pyridinyl]acetic acid (CID 123407668) is 2-[2-[4-[8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-6-oxo-1-pyridinyl]acetic acid.
What is the SMILES notation for 2-[2-[4-[8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-6-oxo-1-pyridinyl]acetic acid?
The canonical SMILES for 2-[2-[4-[8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-6-oxo-1-pyridinyl]acetic acid is O=C(O)Cn1c(-c2nc3ccccc3n(C3CC4CCC(C3)N4C3CC4CCCCC(C4)C3)c2=O)cccc1=O.
What is the InChIKey of 2-[2-[4-[8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-6-oxo-1-pyridinyl]acetic acid?
The InChIKey is KMEUQZQUBYKZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O4/c37-29-11-5-10-28(34(29)19-30(38)39)31-32(40)36(27-9-4-3-8-26(27)33-31)25-17-22-12-13-23(18-25)35(22)24-15-20-6-1-2-7-21(14-20)16-24/h3-5,8-11,20-25H,1-2,6-7,12-19H2,(H,38,39).
What are the key properties of 2-[2-[4-[8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-6-oxo-1-pyridinyl]acetic acid?
2-[2-[4-[8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-6-oxo-1-pyridinyl]acetic acid has a molecular weight of 542.68 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-6-oxo-1-pyridinyl]acetic acid is sourced from PubChem (CID 123407668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).