(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

C33H46N4O4 — CID 118097847

IUPAC(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
SMILESCCO/N=C(\CCC(=O)O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2CC3CC(CC)CC(C3)C2)c1=O
InChIInChI=1S/C33H46N4O4/c1-3-21-14-22-16-23(15-21)18-26(17-22)36-24-8-7-9-25(36)20-27(19-24)37-30-11-6-5-10-28(30)34-32(33(37)40)29(35-41-4-2)12-13-31(38)39/h5-6,10-11,21-27H,3-4,7-9,12-20H2,1-2H3,(H,38,39)/b35-29+/t21?,22?,23?,24-,25+,26?,27?
InChIKeyBOHQFDYHWRWMCR-KFKPAXMTSA-N
MW562.76 g/mol
LogP6.16
Rot. Bonds9

About (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

(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 (PubChem CID 118097847) has the molecular formula C33H46N4O4 and a molecular weight of 562.76 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118097847
Molecular FormulaC33H46N4O4
Molecular Weight562.76 g/mol
Exact Mass562.35
IUPAC Name(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
SMILESCCO/N=C(\CCC(=O)O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2CC3CC(CC)CC(C3)C2)c1=O
InChIInChI=1S/C33H46N4O4/c1-3-21-14-22-16-23(15-21)18-26(17-22)36-24-8-7-9-25(36)20-27(19-24)37-30-11-6-5-10-28(30)34-32(33(37)40)29(35-41-4-2)12-13-31(38)39/h5-6,10-11,21-27H,3-4,7-9,12-20H2,1-2H3,(H,38,39)/b35-29+/t21?,22?,23?,24-,25+,26?,27?
InChIKeyBOHQFDYHWRWMCR-KFKPAXMTSA-N
XLogP6.16
TPSA97.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.76
LogP ≤ 56.16
H-Bond Donors ≤ 51
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-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCO/N=C(\CCC(=O)O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2CC3CC(CC)CC(C3)C2)c1=O.
What is the InChIKey of (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?
The InChIKey is BOHQFDYHWRWMCR-KFKPAXMTSA-N. The full InChI is InChI=1S/C33H46N4O4/c1-3-21-14-22-16-23(15-21)18-26(17-22)36-24-8-7-9-25(36)20-27(19-24)37-30-11-6-5-10-28(30)34-32(33(37)40)29(35-41-4-2)12-13-31(38)39/h5-6,10-11,21-27H,3-4,7-9,12-20H2,1-2H3,(H,38,39)/b35-29+/t21?,22?,23?,24-,25+,26?,27?.
What are the key properties of (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?
(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 has a molecular weight of 562.76 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118097847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).