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

C30H37N5O5 — CID 90268304

IUPACethyl (2Z)-2-(2-amino-2-oxoethoxy)imino-2-[3-oxo-4-[(2S)-1-[(2S)-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)piperidin-2-yl]propan-2-yl]quinoxalin-2-yl]acetate
SMILESCCOC(=O)/C(=N\OCC(N)=O)c1nc2ccccc2n([C@@H](C)C[C@@H]2CCCCN2C=C2C3CC2C32CC2)c1=O
InChIInChI=1S/C30H37N5O5/c1-3-39-29(38)27(33-40-17-25(31)36)26-28(37)35(24-10-5-4-9-23(24)32-26)18(2)14-19-8-6-7-13-34(19)16-20-21-15-22(20)30(21)11-12-30/h4-5,9-10,16,18-19,21-22H,3,6-8,11-15,17H2,1-2H3,(H2,31,36)/b20-16?,33-27-/t18-,19-,21?,22?/m0/s1
InChIKeySBDCHXOJYACVBA-GRSJTLNFSA-N
MW547.66 g/mol
LogP3.29
Rot. Bonds10

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

ethyl (2Z)-2-(2-amino-2-oxoethoxy)imino-2-[3-oxo-4-[(2S)-1-[(2S)-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)piperidin-2-yl]propan-2-yl]quinoxalin-2-yl]acetate (PubChem CID 90268304) has the molecular formula C30H37N5O5 and a molecular weight of 547.66 g/mol. Its IUPAC name is ethyl (2Z)-2-(2-amino-2-oxoethoxy)imino-2-[3-oxo-4-[(2S)-1-[(2S)-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)piperidin-2-yl]propan-2-yl]quinoxalin-2-yl]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-(2-amino-2-oxoethoxy)imino-2-[3-oxo-4-[(2S)-1-[(2S)-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)piperidin-2-yl]propan-2-yl]quinoxalin-2-yl]acetate
PubChem CID90268304
Molecular FormulaC30H37N5O5
Molecular Weight547.66 g/mol
Exact Mass547.28
IUPAC Nameethyl (2Z)-2-(2-amino-2-oxoethoxy)imino-2-[3-oxo-4-[(2S)-1-[(2S)-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)piperidin-2-yl]propan-2-yl]quinoxalin-2-yl]acetate
SMILESCCOC(=O)/C(=N\OCC(N)=O)c1nc2ccccc2n([C@@H](C)C[C@@H]2CCCCN2C=C2C3CC2C32CC2)c1=O
InChIInChI=1S/C30H37N5O5/c1-3-39-29(38)27(33-40-17-25(31)36)26-28(37)35(24-10-5-4-9-23(24)32-26)18(2)14-19-8-6-7-13-34(19)16-20-21-15-22(20)30(21)11-12-30/h4-5,9-10,16,18-19,21-22H,3,6-8,11-15,17H2,1-2H3,(H2,31,36)/b20-16?,33-27-/t18-,19-,21?,22?/m0/s1
InChIKeySBDCHXOJYACVBA-GRSJTLNFSA-N
XLogP3.29
TPSA129.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.66
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(2-amino-2-oxoethoxy)imino-2-[3-oxo-4-[(2S)-1-[(2S)-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)piperidin-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-(2-amino-2-oxoethoxy)imino-2-[3-oxo-4-[(2S)-1-[(2S)-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)piperidin-2-yl]propan-2-yl]quinoxalin-2-yl]acetate?
The IUPAC name of ethyl (2Z)-2-(2-amino-2-oxoethoxy)imino-2-[3-oxo-4-[(2S)-1-[(2S)-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)piperidin-2-yl]propan-2-yl]quinoxalin-2-yl]acetate (CID 90268304) is ethyl (2Z)-2-(2-amino-2-oxoethoxy)imino-2-[3-oxo-4-[(2S)-1-[(2S)-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)piperidin-2-yl]propan-2-yl]quinoxalin-2-yl]acetate.
What is the SMILES notation for ethyl (2Z)-2-(2-amino-2-oxoethoxy)imino-2-[3-oxo-4-[(2S)-1-[(2S)-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)piperidin-2-yl]propan-2-yl]quinoxalin-2-yl]acetate?
The canonical SMILES for ethyl (2Z)-2-(2-amino-2-oxoethoxy)imino-2-[3-oxo-4-[(2S)-1-[(2S)-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)piperidin-2-yl]propan-2-yl]quinoxalin-2-yl]acetate is CCOC(=O)/C(=N\OCC(N)=O)c1nc2ccccc2n([C@@H](C)C[C@@H]2CCCCN2C=C2C3CC2C32CC2)c1=O.
What is the InChIKey of ethyl (2Z)-2-(2-amino-2-oxoethoxy)imino-2-[3-oxo-4-[(2S)-1-[(2S)-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)piperidin-2-yl]propan-2-yl]quinoxalin-2-yl]acetate?
The InChIKey is SBDCHXOJYACVBA-GRSJTLNFSA-N. The full InChI is InChI=1S/C30H37N5O5/c1-3-39-29(38)27(33-40-17-25(31)36)26-28(37)35(24-10-5-4-9-23(24)32-26)18(2)14-19-8-6-7-13-34(19)16-20-21-15-22(20)30(21)11-12-30/h4-5,9-10,16,18-19,21-22H,3,6-8,11-15,17H2,1-2H3,(H2,31,36)/b20-16?,33-27-/t18-,19-,21?,22?/m0/s1.
What are the key properties of ethyl (2Z)-2-(2-amino-2-oxoethoxy)imino-2-[3-oxo-4-[(2S)-1-[(2S)-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)piperidin-2-yl]propan-2-yl]quinoxalin-2-yl]acetate?
ethyl (2Z)-2-(2-amino-2-oxoethoxy)imino-2-[3-oxo-4-[(2S)-1-[(2S)-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)piperidin-2-yl]propan-2-yl]quinoxalin-2-yl]acetate has a molecular weight of 547.66 g/mol, XLogP of 3.29, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(2-amino-2-oxoethoxy)imino-2-[3-oxo-4-[(2S)-1-[(2S)-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)piperidin-2-yl]propan-2-yl]quinoxalin-2-yl]acetate is sourced from PubChem (CID 90268304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).