2-[(E)-1-[3-oxo-4-[(2R)-2-propyl-1-[2-[(1S,2S)-2,3,3-trimethylcyclohexyl]ethyl]piperidin-4-yl]quinoxalin-2-yl]ethylideneamino]oxyacetic acid

C31H46N4O4 — CID 90268345

IUPAC2-[(E)-1-[3-oxo-4-[(2R)-2-propyl-1-[2-[(1S,2S)-2,3,3-trimethylcyclohexyl]ethyl]piperidin-4-yl]quinoxalin-2-yl]ethylideneamino]oxyacetic acid
SMILESCCC[C@@H]1CC(n2c(=O)c(/C(C)=N/OCC(=O)O)nc3ccccc32)CCN1CC[C@@H]1CCCC(C)(C)[C@H]1C
InChIInChI=1S/C31H46N4O4/c1-6-10-24-19-25(15-18-34(24)17-14-23-11-9-16-31(4,5)21(23)2)35-27-13-8-7-12-26(27)32-29(30(35)38)22(3)33-39-20-28(36)37/h7-8,12-13,21,23-25H,6,9-11,14-20H2,1-5H3,(H,36,37)/b33-22+/t21-,23-,24+,25?/m0/s1
InChIKeyPJIJDVHHIJGBBC-WZZUCYRQSA-N
MW538.73 g/mol
LogP5.88
Rot. Bonds10

About 2-[(E)-1-[3-oxo-4-[(2R)-2-propyl-1-[2-[(1S,2S)-2,3,3-trimethylcyclohexyl]ethyl]piperidin-4-yl]quinoxalin-2-yl]ethylideneamino]oxyacetic acid

2-[(E)-1-[3-oxo-4-[(2R)-2-propyl-1-[2-[(1S,2S)-2,3,3-trimethylcyclohexyl]ethyl]piperidin-4-yl]quinoxalin-2-yl]ethylideneamino]oxyacetic acid (PubChem CID 90268345) has the molecular formula C31H46N4O4 and a molecular weight of 538.73 g/mol. Its IUPAC name is 2-[(E)-1-[3-oxo-4-[(2R)-2-propyl-1-[2-[(1S,2S)-2,3,3-trimethylcyclohexyl]ethyl]piperidin-4-yl]quinoxalin-2-yl]ethylideneamino]oxyacetic acid.

Molecular Properties

Compound Name2-[(E)-1-[3-oxo-4-[(2R)-2-propyl-1-[2-[(1S,2S)-2,3,3-trimethylcyclohexyl]ethyl]piperidin-4-yl]quinoxalin-2-yl]ethylideneamino]oxyacetic acid
PubChem CID90268345
Molecular FormulaC31H46N4O4
Molecular Weight538.73 g/mol
Exact Mass538.35
IUPAC Name2-[(E)-1-[3-oxo-4-[(2R)-2-propyl-1-[2-[(1S,2S)-2,3,3-trimethylcyclohexyl]ethyl]piperidin-4-yl]quinoxalin-2-yl]ethylideneamino]oxyacetic acid
SMILESCCC[C@@H]1CC(n2c(=O)c(/C(C)=N/OCC(=O)O)nc3ccccc32)CCN1CC[C@@H]1CCCC(C)(C)[C@H]1C
InChIInChI=1S/C31H46N4O4/c1-6-10-24-19-25(15-18-34(24)17-14-23-11-9-16-31(4,5)21(23)2)35-27-13-8-7-12-26(27)32-29(30(35)38)22(3)33-39-20-28(36)37/h7-8,12-13,21,23-25H,6,9-11,14-20H2,1-5H3,(H,36,37)/b33-22+/t21-,23-,24+,25?/m0/s1
InChIKeyPJIJDVHHIJGBBC-WZZUCYRQSA-N
XLogP5.88
TPSA97.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.73
LogP ≤ 55.88
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 2-[(E)-1-[3-oxo-4-[(2R)-2-propyl-1-[2-[(1S,2S)-2,3,3-trimethylcyclohexyl]ethyl]piperidin-4-yl]quinoxalin-2-yl]ethylideneamino]oxyacetic acid?
The IUPAC name of 2-[(E)-1-[3-oxo-4-[(2R)-2-propyl-1-[2-[(1S,2S)-2,3,3-trimethylcyclohexyl]ethyl]piperidin-4-yl]quinoxalin-2-yl]ethylideneamino]oxyacetic acid (CID 90268345) is 2-[(E)-1-[3-oxo-4-[(2R)-2-propyl-1-[2-[(1S,2S)-2,3,3-trimethylcyclohexyl]ethyl]piperidin-4-yl]quinoxalin-2-yl]ethylideneamino]oxyacetic acid.
What is the SMILES notation for 2-[(E)-1-[3-oxo-4-[(2R)-2-propyl-1-[2-[(1S,2S)-2,3,3-trimethylcyclohexyl]ethyl]piperidin-4-yl]quinoxalin-2-yl]ethylideneamino]oxyacetic acid?
The canonical SMILES for 2-[(E)-1-[3-oxo-4-[(2R)-2-propyl-1-[2-[(1S,2S)-2,3,3-trimethylcyclohexyl]ethyl]piperidin-4-yl]quinoxalin-2-yl]ethylideneamino]oxyacetic acid is CCC[C@@H]1CC(n2c(=O)c(/C(C)=N/OCC(=O)O)nc3ccccc32)CCN1CC[C@@H]1CCCC(C)(C)[C@H]1C.
What is the InChIKey of 2-[(E)-1-[3-oxo-4-[(2R)-2-propyl-1-[2-[(1S,2S)-2,3,3-trimethylcyclohexyl]ethyl]piperidin-4-yl]quinoxalin-2-yl]ethylideneamino]oxyacetic acid?
The InChIKey is PJIJDVHHIJGBBC-WZZUCYRQSA-N. The full InChI is InChI=1S/C31H46N4O4/c1-6-10-24-19-25(15-18-34(24)17-14-23-11-9-16-31(4,5)21(23)2)35-27-13-8-7-12-26(27)32-29(30(35)38)22(3)33-39-20-28(36)37/h7-8,12-13,21,23-25H,6,9-11,14-20H2,1-5H3,(H,36,37)/b33-22+/t21-,23-,24+,25?/m0/s1.
What are the key properties of 2-[(E)-1-[3-oxo-4-[(2R)-2-propyl-1-[2-[(1S,2S)-2,3,3-trimethylcyclohexyl]ethyl]piperidin-4-yl]quinoxalin-2-yl]ethylideneamino]oxyacetic acid?
2-[(E)-1-[3-oxo-4-[(2R)-2-propyl-1-[2-[(1S,2S)-2,3,3-trimethylcyclohexyl]ethyl]piperidin-4-yl]quinoxalin-2-yl]ethylideneamino]oxyacetic acid has a molecular weight of 538.73 g/mol, XLogP of 5.88, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-[3-oxo-4-[(2R)-2-propyl-1-[2-[(1S,2S)-2,3,3-trimethylcyclohexyl]ethyl]piperidin-4-yl]quinoxalin-2-yl]ethylideneamino]oxyacetic acid is sourced from PubChem (CID 90268345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).