(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]acetic acid

C26H30N4O4 — CID 90268178

IUPAC(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]acetic acid
SMILESCO/N=C(\C(=O)O)c1nc2ccccc2n([C@@H](C)C[C@@H]2CCCN2C=C2C3CC2C32CC2)c1=O
InChIInChI=1S/C26H30N4O4/c1-15(12-16-6-5-11-29(16)14-17-18-13-19(17)26(18)9-10-26)30-21-8-4-3-7-20(21)27-22(24(30)31)23(25(32)33)28-34-2/h3-4,7-8,14-16,18-19H,5-6,9-13H2,1-2H3,(H,32,33)/b17-14?,28-23-/t15-,16-,18?,19?/m0/s1
InChIKeyJDZYUOLQYXYPIA-WFNHXGFASA-N
MW462.55 g/mol
LogP3.56
Rot. Bonds7

About (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]acetic acid

(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]acetic acid (PubChem CID 90268178) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is (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]acetic acid.

Molecular Properties

Compound Name(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]acetic acid
PubChem CID90268178
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Name(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]acetic acid
SMILESCO/N=C(\C(=O)O)c1nc2ccccc2n([C@@H](C)C[C@@H]2CCCN2C=C2C3CC2C32CC2)c1=O
InChIInChI=1S/C26H30N4O4/c1-15(12-16-6-5-11-29(16)14-17-18-13-19(17)26(18)9-10-26)30-21-8-4-3-7-20(21)27-22(24(30)31)23(25(32)33)28-34-2/h3-4,7-8,14-16,18-19H,5-6,9-13H2,1-2H3,(H,32,33)/b17-14?,28-23-/t15-,16-,18?,19?/m0/s1
InChIKeyJDZYUOLQYXYPIA-WFNHXGFASA-N
XLogP3.56
TPSA97.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.56
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 (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]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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]acetic acid?
The IUPAC name of (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]acetic acid (CID 90268178) is (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]acetic acid.
What is the SMILES notation for (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]acetic acid?
The canonical SMILES for (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]acetic acid is CO/N=C(\C(=O)O)c1nc2ccccc2n([C@@H](C)C[C@@H]2CCCN2C=C2C3CC2C32CC2)c1=O.
What is the InChIKey of (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]acetic acid?
The InChIKey is JDZYUOLQYXYPIA-WFNHXGFASA-N. The full InChI is InChI=1S/C26H30N4O4/c1-15(12-16-6-5-11-29(16)14-17-18-13-19(17)26(18)9-10-26)30-21-8-4-3-7-20(21)27-22(24(30)31)23(25(32)33)28-34-2/h3-4,7-8,14-16,18-19H,5-6,9-13H2,1-2H3,(H,32,33)/b17-14?,28-23-/t15-,16-,18?,19?/m0/s1.
What are the key properties of (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]acetic acid?
(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]acetic acid has a molecular weight of 462.55 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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]acetic acid is sourced from PubChem (CID 90268178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).