(4E)-4-[4-(9-azatricyclo[3.3.1.02,4]nonan-7-yl)-3-oxoquinoxalin-2-yl]-4-ethoxyiminobutanoic acid

C22H26N4O4 — CID 144657667

IUPAC(4E)-4-[4-(9-azatricyclo[3.3.1.02,4]nonan-7-yl)-3-oxoquinoxalin-2-yl]-4-ethoxyiminobutanoic acid
SMILESCCO/N=C(\CCC(=O)O)c1nc2ccccc2n(C2CC3NC(C2)C2CC32)c1=O
InChIInChI=1S/C22H26N4O4/c1-2-30-25-16(7-8-20(27)28)21-22(29)26(19-6-4-3-5-15(19)24-21)12-9-17-13-11-14(13)18(10-12)23-17/h3-6,12-14,17-18,23H,2,7-11H2,1H3,(H,27,28)/b25-16+
InChIKeyYRCWNLNFEGSJDA-PCLIKHOPSA-N
MW410.47 g/mol
LogP2.31
Rot. Bonds7

About (4E)-4-[4-(9-azatricyclo[3.3.1.02,4]nonan-7-yl)-3-oxoquinoxalin-2-yl]-4-ethoxyiminobutanoic acid

(4E)-4-[4-(9-azatricyclo[3.3.1.02,4]nonan-7-yl)-3-oxoquinoxalin-2-yl]-4-ethoxyiminobutanoic acid (PubChem CID 144657667) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is (4E)-4-[4-(9-azatricyclo[3.3.1.02,4]nonan-7-yl)-3-oxoquinoxalin-2-yl]-4-ethoxyiminobutanoic acid.

Molecular Properties

Compound Name(4E)-4-[4-(9-azatricyclo[3.3.1.02,4]nonan-7-yl)-3-oxoquinoxalin-2-yl]-4-ethoxyiminobutanoic acid
PubChem CID144657667
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name(4E)-4-[4-(9-azatricyclo[3.3.1.02,4]nonan-7-yl)-3-oxoquinoxalin-2-yl]-4-ethoxyiminobutanoic acid
SMILESCCO/N=C(\CCC(=O)O)c1nc2ccccc2n(C2CC3NC(C2)C2CC32)c1=O
InChIInChI=1S/C22H26N4O4/c1-2-30-25-16(7-8-20(27)28)21-22(29)26(19-6-4-3-5-15(19)24-21)12-9-17-13-11-14(13)18(10-12)23-17/h3-6,12-14,17-18,23H,2,7-11H2,1H3,(H,27,28)/b25-16+
InChIKeyYRCWNLNFEGSJDA-PCLIKHOPSA-N
XLogP2.31
TPSA105.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4E)-4-[4-(9-azatricyclo[3.3.1.02,4]nonan-7-yl)-3-oxoquinoxalin-2-yl]-4-ethoxyiminobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4E)-4-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-ethoxyiminobutanoic acid
CID 76901684
(4E)-4-ethoxyimino-4-[4-[(1R,5S)-9-(7-ethyl-3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid
CID 118097847
(4E)-4-[4-(9-cyclononyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid
CID 76901497
(4E)-4-[4-[(1R,5S)-9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-(2-methoxyethoxyimino)butanoic acid
CID 118097839
(4E)-4-[2-(diethylamino)ethoxyimino]-4-[3-oxo-4-[(1R,5S)-9-[(3R,7S)-3,5,7-trimethylcyclooctyl]-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]butanoic acid
CID 118098202
(4E)-4-[4-[(1R,5S)-9-[(5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid
CID 144657707
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
(4E)-4-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-(2-hydroxyethoxyimino)butanoic acid
CID 76901308
(4E)-4-ethoxyimino-4-[4-[(2R,4R)-1-[(1R,3S)-3-[(2R)-2-methylbutyl]cyclohexyl]-2-propylpiperidin-4-yl]-3-oxoquinoxalin-2-yl]butanoic acid
CID 90268348
(4E)-4-[4-[9-(5,6-diethyl-3-bicyclo[4.1.0]heptanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-[2-(dimethylamino)ethoxyimino]butanoic acid
CID 144657753
(4E)-4-[2-(diethylamino)ethoxyimino]-4-[4-[9-(7-methyl-3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid
CID 76902264
(4E)-4-(2-aminoethoxyimino)-4-[4-[1-[(1R,5S)-7-ethyl-3-bicyclo[3.3.1]nonanyl]piperidin-4-yl]-3-oxoquinoxalin-2-yl]butanoic acid
CID 90268227

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[4-(9-azatricyclo[3.3.1.02,4]nonan-7-yl)-3-oxoquinoxalin-2-yl]-4-ethoxyiminobutanoic acid?
The IUPAC name of (4E)-4-[4-(9-azatricyclo[3.3.1.02,4]nonan-7-yl)-3-oxoquinoxalin-2-yl]-4-ethoxyiminobutanoic acid (CID 144657667) is (4E)-4-[4-(9-azatricyclo[3.3.1.02,4]nonan-7-yl)-3-oxoquinoxalin-2-yl]-4-ethoxyiminobutanoic acid.
What is the SMILES notation for (4E)-4-[4-(9-azatricyclo[3.3.1.02,4]nonan-7-yl)-3-oxoquinoxalin-2-yl]-4-ethoxyiminobutanoic acid?
The canonical SMILES for (4E)-4-[4-(9-azatricyclo[3.3.1.02,4]nonan-7-yl)-3-oxoquinoxalin-2-yl]-4-ethoxyiminobutanoic acid is CCO/N=C(\CCC(=O)O)c1nc2ccccc2n(C2CC3NC(C2)C2CC32)c1=O.
What is the InChIKey of (4E)-4-[4-(9-azatricyclo[3.3.1.02,4]nonan-7-yl)-3-oxoquinoxalin-2-yl]-4-ethoxyiminobutanoic acid?
The InChIKey is YRCWNLNFEGSJDA-PCLIKHOPSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-2-30-25-16(7-8-20(27)28)21-22(29)26(19-6-4-3-5-15(19)24-21)12-9-17-13-11-14(13)18(10-12)23-17/h3-6,12-14,17-18,23H,2,7-11H2,1H3,(H,27,28)/b25-16+.
What are the key properties of (4E)-4-[4-(9-azatricyclo[3.3.1.02,4]nonan-7-yl)-3-oxoquinoxalin-2-yl]-4-ethoxyiminobutanoic acid?
(4E)-4-[4-(9-azatricyclo[3.3.1.02,4]nonan-7-yl)-3-oxoquinoxalin-2-yl]-4-ethoxyiminobutanoic acid has a molecular weight of 410.47 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[4-(9-azatricyclo[3.3.1.02,4]nonan-7-yl)-3-oxoquinoxalin-2-yl]-4-ethoxyiminobutanoic acid is sourced from PubChem (CID 144657667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).