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

C32H36N4O4 — CID 154940000

IUPAC2-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
SMILESO=C(O)c1cc(-c2nc3ccccc3n(C3C[C@H]4CCC[C@@H](C3)N4[C@@H]3C[C@@H]4CC5[C@@H](C4)C[C@H]5C3)c2=O)c[nH]c1=O
InChIInChI=1S/C32H36N4O4/c37-30-26(32(39)40)13-20(16-33-30)29-31(38)36(28-7-2-1-6-27(28)34-29)24-14-21-4-3-5-22(15-24)35(21)23-9-17-8-18-11-19(12-23)25(18)10-17/h1-2,6-7,13,16-19,21-25H,3-5,8-12,14-15H2,(H,33,37)(H,39,40)/t17-,18+,19+,21-,22+,23-,24?,25?/m1/s1
InChIKeyKGFJFNQQGAZCGK-GWCMTNOCSA-N
MW540.66 g/mol
LogP4.83
Rot. Bonds4

About 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

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 (PubChem CID 154940000) has the molecular formula C32H36N4O4 and a molecular weight of 540.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID154940000
Molecular FormulaC32H36N4O4
Molecular Weight540.66 g/mol
Exact Mass540.27
IUPAC Name2-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
SMILESO=C(O)c1cc(-c2nc3ccccc3n(C3C[C@H]4CCC[C@@H](C3)N4[C@@H]3C[C@@H]4CC5[C@@H](C4)C[C@H]5C3)c2=O)c[nH]c1=O
InChIInChI=1S/C32H36N4O4/c37-30-26(32(39)40)13-20(16-33-30)29-31(38)36(28-7-2-1-6-27(28)34-29)24-14-21-4-3-5-22(15-24)35(21)23-9-17-8-18-11-19(12-23)25(18)10-17/h1-2,6-7,13,16-19,21-25H,3-5,8-12,14-15H2,(H,33,37)(H,39,40)/t17-,18+,19+,21-,22+,23-,24?,25?/m1/s1
InChIKeyKGFJFNQQGAZCGK-GWCMTNOCSA-N
XLogP4.83
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.66
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

2-[2-oxo-6-[3-oxo-4-[9-(5-tricyclo[5.2.1.03,8]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]piperidin-1-yl]acetic acid
CID 163597740
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-[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
ethyl 4-[(1R,5S)-9-[(1R,3S,5S,6R)-6-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate
CID 134250839
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-(9-azabicyclo[3.3.1]nonan-3-yl)-3-(5-fluoro-2-oxo-1H-pyridin-3-yl)quinoxalin-2-one
CID 144564284
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
(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
4-[(1S,5R,6R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxaline-2-carboxylic acid
CID 118329622
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
5-methoxy-1-[4-[(1S,5R)-9-[(1S,3R,5R,6S)-6-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]pyrimidine-2,4-dione
CID 154939935
7-[4-[(1S,5R)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carbonyl]oxy-4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid
CID 134250759

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)c1cc(-c2nc3ccccc3n(C3C[C@H]4CCC[C@@H](C3)N4[C@@H]3C[C@@H]4CC5[C@@H](C4)C[C@H]5C3)c2=O)c[nH]c1=O.
What is the InChIKey of 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?
The InChIKey is KGFJFNQQGAZCGK-GWCMTNOCSA-N. The full InChI is InChI=1S/C32H36N4O4/c37-30-26(32(39)40)13-20(16-33-30)29-31(38)36(28-7-2-1-6-27(28)34-29)24-14-21-4-3-5-22(15-24)35(21)23-9-17-8-18-11-19(12-23)25(18)10-17/h1-2,6-7,13,16-19,21-25H,3-5,8-12,14-15H2,(H,33,37)(H,39,40)/t17-,18+,19+,21-,22+,23-,24?,25?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 540.66 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154940000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).