(4E)-4-(2-methoxyethoxyimino)-4-[3-oxo-4-[(1S,5R)-9-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]butanoic acid

C31H38N4O5 — CID 90268382

IUPAC(4E)-4-(2-methoxyethoxyimino)-4-[3-oxo-4-[(1S,5R)-9-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]butanoic acid
SMILESCOCCO/N=C(\CCC(=O)O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C=C2C3CC2C32CC2)c1=O
InChIInChI=1S/C31H38N4O5/c1-39-13-14-40-33-26(9-10-28(36)37)29-30(38)35(27-8-3-2-7-25(27)32-29)21-15-19-5-4-6-20(16-21)34(19)18-22-23-17-24(22)31(23)11-12-31/h2-3,7-8,18-21,23-24H,4-6,9-17H2,1H3,(H,36,37)/b22-18?,33-26+/t19-,20+,21?,23?,24?
InChIKeySTRINPJUBSWDBR-UXEHHWNTSA-N
MW546.67 g/mol
LogP4.50
Rot. Bonds10

About (4E)-4-(2-methoxyethoxyimino)-4-[3-oxo-4-[(1S,5R)-9-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]butanoic acid

(4E)-4-(2-methoxyethoxyimino)-4-[3-oxo-4-[(1S,5R)-9-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]butanoic acid (PubChem CID 90268382) has the molecular formula C31H38N4O5 and a molecular weight of 546.67 g/mol. Its IUPAC name is (4E)-4-(2-methoxyethoxyimino)-4-[3-oxo-4-[(1S,5R)-9-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]butanoic acid.

Molecular Properties

Compound Name(4E)-4-(2-methoxyethoxyimino)-4-[3-oxo-4-[(1S,5R)-9-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]butanoic acid
PubChem CID90268382
Molecular FormulaC31H38N4O5
Molecular Weight546.67 g/mol
Exact Mass546.28
IUPAC Name(4E)-4-(2-methoxyethoxyimino)-4-[3-oxo-4-[(1S,5R)-9-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]butanoic acid
SMILESCOCCO/N=C(\CCC(=O)O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C=C2C3CC2C32CC2)c1=O
InChIInChI=1S/C31H38N4O5/c1-39-13-14-40-33-26(9-10-28(36)37)29-30(38)35(27-8-3-2-7-25(27)32-29)21-15-19-5-4-6-20(16-21)34(19)18-22-23-17-24(22)31(23)11-12-31/h2-3,7-8,18-21,23-24H,4-6,9-17H2,1H3,(H,36,37)/b22-18?,33-26+/t19-,20+,21?,23?,24?
InChIKeySTRINPJUBSWDBR-UXEHHWNTSA-N
XLogP4.50
TPSA106.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.67
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-methoxyethoxyimino)-4-[3-oxo-4-[(1S,5R)-9-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]butanoic acid?
The IUPAC name of (4E)-4-(2-methoxyethoxyimino)-4-[3-oxo-4-[(1S,5R)-9-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]butanoic acid (CID 90268382) is (4E)-4-(2-methoxyethoxyimino)-4-[3-oxo-4-[(1S,5R)-9-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]butanoic acid.
What is the SMILES notation for (4E)-4-(2-methoxyethoxyimino)-4-[3-oxo-4-[(1S,5R)-9-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]butanoic acid?
The canonical SMILES for (4E)-4-(2-methoxyethoxyimino)-4-[3-oxo-4-[(1S,5R)-9-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]butanoic acid is COCCO/N=C(\CCC(=O)O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C=C2C3CC2C32CC2)c1=O.
What is the InChIKey of (4E)-4-(2-methoxyethoxyimino)-4-[3-oxo-4-[(1S,5R)-9-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]butanoic acid?
The InChIKey is STRINPJUBSWDBR-UXEHHWNTSA-N. The full InChI is InChI=1S/C31H38N4O5/c1-39-13-14-40-33-26(9-10-28(36)37)29-30(38)35(27-8-3-2-7-25(27)32-29)21-15-19-5-4-6-20(16-21)34(19)18-22-23-17-24(22)31(23)11-12-31/h2-3,7-8,18-21,23-24H,4-6,9-17H2,1H3,(H,36,37)/b22-18?,33-26+/t19-,20+,21?,23?,24?.
What are the key properties of (4E)-4-(2-methoxyethoxyimino)-4-[3-oxo-4-[(1S,5R)-9-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]butanoic acid?
(4E)-4-(2-methoxyethoxyimino)-4-[3-oxo-4-[(1S,5R)-9-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]butanoic acid has a molecular weight of 546.67 g/mol, XLogP of 4.50, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(2-methoxyethoxyimino)-4-[3-oxo-4-[(1S,5R)-9-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]butanoic acid is sourced from PubChem (CID 90268382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).