ethyl (2Z)-2-methoxyimino-2-[3-oxo-4-[(2S)-1-[(2S)-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)pyrrolidin-2-yl]propan-2-yl]quinoxalin-2-yl]acetate

C28H34N4O4 — CID 90268181

IUPACethyl (2Z)-2-methoxyimino-2-[3-oxo-4-[(2S)-1-[(2S)-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)pyrrolidin-2-yl]propan-2-yl]quinoxalin-2-yl]acetate
SMILESCCOC(=O)/C(=N\OC)c1nc2ccccc2n([C@@H](C)C[C@@H]2CCCN2C=C2C3CC2C32CC2)c1=O
InChIInChI=1S/C28H34N4O4/c1-4-36-27(34)25(30-35-3)24-26(33)32(23-10-6-5-9-22(23)29-24)17(2)14-18-8-7-13-31(18)16-19-20-15-21(19)28(20)11-12-28/h5-6,9-10,16-18,20-21H,4,7-8,11-15H2,1-3H3/b19-16?,30-25-/t17-,18-,20?,21?/m0/s1
InChIKeyXZIZHSAAFZMBMB-VNIFRMTCSA-N
MW490.60 g/mol
LogP4.04
Rot. Bonds8

About ethyl (2Z)-2-methoxyimino-2-[3-oxo-4-[(2S)-1-[(2S)-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)pyrrolidin-2-yl]propan-2-yl]quinoxalin-2-yl]acetate

ethyl (2Z)-2-methoxyimino-2-[3-oxo-4-[(2S)-1-[(2S)-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)pyrrolidin-2-yl]propan-2-yl]quinoxalin-2-yl]acetate (PubChem CID 90268181) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is ethyl (2Z)-2-methoxyimino-2-[3-oxo-4-[(2S)-1-[(2S)-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)pyrrolidin-2-yl]propan-2-yl]quinoxalin-2-yl]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-methoxyimino-2-[3-oxo-4-[(2S)-1-[(2S)-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)pyrrolidin-2-yl]propan-2-yl]quinoxalin-2-yl]acetate
PubChem CID90268181
Molecular FormulaC28H34N4O4
Molecular Weight490.60 g/mol
Exact Mass490.26
IUPAC Nameethyl (2Z)-2-methoxyimino-2-[3-oxo-4-[(2S)-1-[(2S)-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)pyrrolidin-2-yl]propan-2-yl]quinoxalin-2-yl]acetate
SMILESCCOC(=O)/C(=N\OC)c1nc2ccccc2n([C@@H](C)C[C@@H]2CCCN2C=C2C3CC2C32CC2)c1=O
InChIInChI=1S/C28H34N4O4/c1-4-36-27(34)25(30-35-3)24-26(33)32(23-10-6-5-9-22(23)29-24)17(2)14-18-8-7-13-31(18)16-19-20-15-21(19)28(20)11-12-28/h5-6,9-10,16-18,20-21H,4,7-8,11-15H2,1-3H3/b19-16?,30-25-/t17-,18-,20?,21?/m0/s1
InChIKeyXZIZHSAAFZMBMB-VNIFRMTCSA-N
XLogP4.04
TPSA86.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (2Z)-2-methoxyimino-2-[3-oxo-4-[(2S)-1-[(2S)-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)pyrrolidin-2-yl]propan-2-yl]quinoxalin-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-methoxyimino-2-[3-oxo-4-[(2S)-1-[(2S)-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)pyrrolidin-2-yl]propan-2-yl]quinoxalin-2-yl]acetate?
The IUPAC name of ethyl (2Z)-2-methoxyimino-2-[3-oxo-4-[(2S)-1-[(2S)-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)pyrrolidin-2-yl]propan-2-yl]quinoxalin-2-yl]acetate (CID 90268181) is ethyl (2Z)-2-methoxyimino-2-[3-oxo-4-[(2S)-1-[(2S)-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)pyrrolidin-2-yl]propan-2-yl]quinoxalin-2-yl]acetate.
What is the SMILES notation for ethyl (2Z)-2-methoxyimino-2-[3-oxo-4-[(2S)-1-[(2S)-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)pyrrolidin-2-yl]propan-2-yl]quinoxalin-2-yl]acetate?
The canonical SMILES for ethyl (2Z)-2-methoxyimino-2-[3-oxo-4-[(2S)-1-[(2S)-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)pyrrolidin-2-yl]propan-2-yl]quinoxalin-2-yl]acetate is CCOC(=O)/C(=N\OC)c1nc2ccccc2n([C@@H](C)C[C@@H]2CCCN2C=C2C3CC2C32CC2)c1=O.
What is the InChIKey of ethyl (2Z)-2-methoxyimino-2-[3-oxo-4-[(2S)-1-[(2S)-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)pyrrolidin-2-yl]propan-2-yl]quinoxalin-2-yl]acetate?
The InChIKey is XZIZHSAAFZMBMB-VNIFRMTCSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-4-36-27(34)25(30-35-3)24-26(33)32(23-10-6-5-9-22(23)29-24)17(2)14-18-8-7-13-31(18)16-19-20-15-21(19)28(20)11-12-28/h5-6,9-10,16-18,20-21H,4,7-8,11-15H2,1-3H3/b19-16?,30-25-/t17-,18-,20?,21?/m0/s1.
What are the key properties of ethyl (2Z)-2-methoxyimino-2-[3-oxo-4-[(2S)-1-[(2S)-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)pyrrolidin-2-yl]propan-2-yl]quinoxalin-2-yl]acetate?
ethyl (2Z)-2-methoxyimino-2-[3-oxo-4-[(2S)-1-[(2S)-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)pyrrolidin-2-yl]propan-2-yl]quinoxalin-2-yl]acetate has a molecular weight of 490.60 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-methoxyimino-2-[3-oxo-4-[(2S)-1-[(2S)-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)pyrrolidin-2-yl]propan-2-yl]quinoxalin-2-yl]acetate is sourced from PubChem (CID 90268181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).