(4E)-4-ethoxyimino-4-[4-[(2R,4R)-1-[(1R,3S)-3-[(2R)-2-methylbutyl]cyclohexyl]-2-propylpiperidin-4-yl]-3-oxoquinoxalin-2-yl]butanoic acid

C33H50N4O4 — CID 90268348

IUPAC(4E)-4-ethoxyimino-4-[4-[(2R,4R)-1-[(1R,3S)-3-[(2R)-2-methylbutyl]cyclohexyl]-2-propylpiperidin-4-yl]-3-oxoquinoxalin-2-yl]butanoic acid
SMILESCCC[C@@H]1C[C@H](n2c(=O)c(/C(CCC(=O)O)=N/OCC)nc3ccccc32)CCN1[C@@H]1CCC[C@@H](C[C@H](C)CC)C1
InChIInChI=1S/C33H50N4O4/c1-5-11-25-22-27(18-19-36(25)26-13-10-12-24(21-26)20-23(4)6-2)37-30-15-9-8-14-28(30)34-32(33(37)40)29(35-41-7-3)16-17-31(38)39/h8-9,14-15,23-27H,5-7,10-13,16-22H2,1-4H3,(H,38,39)/b35-29+/t23-,24+,25-,26-,27-/m1/s1
InChIKeyODXFLYWWWWEWGN-ODLXNOLVSA-N
MW566.79 g/mol
LogP6.80
Rot. Bonds13

About (4E)-4-ethoxyimino-4-[4-[(2R,4R)-1-[(1R,3S)-3-[(2R)-2-methylbutyl]cyclohexyl]-2-propylpiperidin-4-yl]-3-oxoquinoxalin-2-yl]butanoic acid

(4E)-4-ethoxyimino-4-[4-[(2R,4R)-1-[(1R,3S)-3-[(2R)-2-methylbutyl]cyclohexyl]-2-propylpiperidin-4-yl]-3-oxoquinoxalin-2-yl]butanoic acid (PubChem CID 90268348) has the molecular formula C33H50N4O4 and a molecular weight of 566.79 g/mol. Its IUPAC name is (4E)-4-ethoxyimino-4-[4-[(2R,4R)-1-[(1R,3S)-3-[(2R)-2-methylbutyl]cyclohexyl]-2-propylpiperidin-4-yl]-3-oxoquinoxalin-2-yl]butanoic acid.

Molecular Properties

Compound Name(4E)-4-ethoxyimino-4-[4-[(2R,4R)-1-[(1R,3S)-3-[(2R)-2-methylbutyl]cyclohexyl]-2-propylpiperidin-4-yl]-3-oxoquinoxalin-2-yl]butanoic acid
PubChem CID90268348
Molecular FormulaC33H50N4O4
Molecular Weight566.79 g/mol
Exact Mass566.38
IUPAC Name(4E)-4-ethoxyimino-4-[4-[(2R,4R)-1-[(1R,3S)-3-[(2R)-2-methylbutyl]cyclohexyl]-2-propylpiperidin-4-yl]-3-oxoquinoxalin-2-yl]butanoic acid
SMILESCCC[C@@H]1C[C@H](n2c(=O)c(/C(CCC(=O)O)=N/OCC)nc3ccccc32)CCN1[C@@H]1CCC[C@@H](C[C@H](C)CC)C1
InChIInChI=1S/C33H50N4O4/c1-5-11-25-22-27(18-19-36(25)26-13-10-12-24(21-26)20-23(4)6-2)37-30-15-9-8-14-28(30)34-32(33(37)40)29(35-41-7-3)16-17-31(38)39/h8-9,14-15,23-27H,5-7,10-13,16-22H2,1-4H3,(H,38,39)/b35-29+/t23-,24+,25-,26-,27-/m1/s1
InChIKeyODXFLYWWWWEWGN-ODLXNOLVSA-N
XLogP6.80
TPSA97.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.79
LogP ≤ 56.80
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'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-ethoxyimino-4-[4-[(2R,4R)-1-[(1R,3S)-3-[(2R)-2-methylbutyl]cyclohexyl]-2-propylpiperidin-4-yl]-3-oxoquinoxalin-2-yl]butanoic acid?
The IUPAC name of (4E)-4-ethoxyimino-4-[4-[(2R,4R)-1-[(1R,3S)-3-[(2R)-2-methylbutyl]cyclohexyl]-2-propylpiperidin-4-yl]-3-oxoquinoxalin-2-yl]butanoic acid (CID 90268348) is (4E)-4-ethoxyimino-4-[4-[(2R,4R)-1-[(1R,3S)-3-[(2R)-2-methylbutyl]cyclohexyl]-2-propylpiperidin-4-yl]-3-oxoquinoxalin-2-yl]butanoic acid.
What is the SMILES notation for (4E)-4-ethoxyimino-4-[4-[(2R,4R)-1-[(1R,3S)-3-[(2R)-2-methylbutyl]cyclohexyl]-2-propylpiperidin-4-yl]-3-oxoquinoxalin-2-yl]butanoic acid?
The canonical SMILES for (4E)-4-ethoxyimino-4-[4-[(2R,4R)-1-[(1R,3S)-3-[(2R)-2-methylbutyl]cyclohexyl]-2-propylpiperidin-4-yl]-3-oxoquinoxalin-2-yl]butanoic acid is CCC[C@@H]1C[C@H](n2c(=O)c(/C(CCC(=O)O)=N/OCC)nc3ccccc32)CCN1[C@@H]1CCC[C@@H](C[C@H](C)CC)C1.
What is the InChIKey of (4E)-4-ethoxyimino-4-[4-[(2R,4R)-1-[(1R,3S)-3-[(2R)-2-methylbutyl]cyclohexyl]-2-propylpiperidin-4-yl]-3-oxoquinoxalin-2-yl]butanoic acid?
The InChIKey is ODXFLYWWWWEWGN-ODLXNOLVSA-N. The full InChI is InChI=1S/C33H50N4O4/c1-5-11-25-22-27(18-19-36(25)26-13-10-12-24(21-26)20-23(4)6-2)37-30-15-9-8-14-28(30)34-32(33(37)40)29(35-41-7-3)16-17-31(38)39/h8-9,14-15,23-27H,5-7,10-13,16-22H2,1-4H3,(H,38,39)/b35-29+/t23-,24+,25-,26-,27-/m1/s1.
What are the key properties of (4E)-4-ethoxyimino-4-[4-[(2R,4R)-1-[(1R,3S)-3-[(2R)-2-methylbutyl]cyclohexyl]-2-propylpiperidin-4-yl]-3-oxoquinoxalin-2-yl]butanoic acid?
(4E)-4-ethoxyimino-4-[4-[(2R,4R)-1-[(1R,3S)-3-[(2R)-2-methylbutyl]cyclohexyl]-2-propylpiperidin-4-yl]-3-oxoquinoxalin-2-yl]butanoic acid has a molecular weight of 566.79 g/mol, XLogP of 6.80, 13 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-[(2R,4R)-1-[(1R,3S)-3-[(2R)-2-methylbutyl]cyclohexyl]-2-propylpiperidin-4-yl]-3-oxoquinoxalin-2-yl]butanoic acid is sourced from PubChem (CID 90268348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).