ethyl 3-(spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonylamino)benzoate

C25H26N4O3 — CID 46357450

IUPACethyl 3-(spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonylamino)benzoate
SMILESCCOC(=O)c1cccc(NC(=O)N2CCC3(CC2)Nc2ccccc2-n2cccc23)c1
InChIInChI=1S/C25H26N4O3/c1-2-32-23(30)18-7-5-8-19(17-18)26-24(31)28-15-12-25(13-16-28)22-11-6-14-29(22)21-10-4-3-9-20(21)27-25/h3-11,14,17,27H,2,12-13,15-16H2,1H3,(H,26,31)
InChIKeyUQRKFPLAJHAXPK-UHFFFAOYSA-N
MW430.51 g/mol
LogP4.60
Rot. Bonds3

About ethyl 3-(spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonylamino)benzoate

ethyl 3-(spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonylamino)benzoate (PubChem CID 46357450) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is ethyl 3-(spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-(spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonylamino)benzoate
PubChem CID46357450
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Nameethyl 3-(spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonylamino)benzoate
SMILESCCOC(=O)c1cccc(NC(=O)N2CCC3(CC2)Nc2ccccc2-n2cccc23)c1
InChIInChI=1S/C25H26N4O3/c1-2-32-23(30)18-7-5-8-19(17-18)26-24(31)28-15-12-25(13-16-28)22-11-6-14-29(22)21-10-4-3-9-20(21)27-25/h3-11,14,17,27H,2,12-13,15-16H2,1H3,(H,26,31)
InChIKeyUQRKFPLAJHAXPK-UHFFFAOYSA-N
XLogP4.60
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonylamino)benzoate?
The IUPAC name of ethyl 3-(spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonylamino)benzoate (CID 46357450) is ethyl 3-(spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonylamino)benzoate.
What is the SMILES notation for ethyl 3-(spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonylamino)benzoate?
The canonical SMILES for ethyl 3-(spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonylamino)benzoate is CCOC(=O)c1cccc(NC(=O)N2CCC3(CC2)Nc2ccccc2-n2cccc23)c1.
What is the InChIKey of ethyl 3-(spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonylamino)benzoate?
The InChIKey is UQRKFPLAJHAXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-2-32-23(30)18-7-5-8-19(17-18)26-24(31)28-15-12-25(13-16-28)22-11-6-14-29(22)21-10-4-3-9-20(21)27-25/h3-11,14,17,27H,2,12-13,15-16H2,1H3,(H,26,31).
What are the key properties of ethyl 3-(spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonylamino)benzoate?
ethyl 3-(spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonylamino)benzoate has a molecular weight of 430.51 g/mol, XLogP of 4.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonylamino)benzoate is sourced from PubChem (CID 46357450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).