(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'}

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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).