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

C25H26N4O3 — CID 46357447

IUPACethyl 2-(spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonylamino)benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)N1CCC2(CC1)Nc1ccccc1-n1cccc12
InChIInChI=1S/C25H26N4O3/c1-2-32-23(30)18-8-3-4-9-19(18)26-24(31)28-16-13-25(14-17-28)22-12-7-15-29(22)21-11-6-5-10-20(21)27-25/h3-12,15,27H,2,13-14,16-17H2,1H3,(H,26,31)
InChIKeyOXNULFQFXBKVLN-UHFFFAOYSA-N
MW430.51 g/mol
LogP4.60
Rot. Bonds3

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

ethyl 2-(spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonylamino)benzoate (PubChem CID 46357447) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is ethyl 2-(spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonylamino)benzoate.

Molecular Properties

Compound Nameethyl 2-(spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonylamino)benzoate
PubChem CID46357447
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Nameethyl 2-(spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonylamino)benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)N1CCC2(CC1)Nc1ccccc1-n1cccc12
InChIInChI=1S/C25H26N4O3/c1-2-32-23(30)18-8-3-4-9-19(18)26-24(31)28-16-13-25(14-17-28)22-12-7-15-29(22)21-11-6-5-10-20(21)27-25/h3-12,15,27H,2,13-14,16-17H2,1H3,(H,26,31)
InChIKeyOXNULFQFXBKVLN-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 2-(spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonylamino)benzoate?
The IUPAC name of ethyl 2-(spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonylamino)benzoate (CID 46357447) is ethyl 2-(spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonylamino)benzoate.
What is the SMILES notation for ethyl 2-(spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonylamino)benzoate?
The canonical SMILES for ethyl 2-(spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonylamino)benzoate is CCOC(=O)c1ccccc1NC(=O)N1CCC2(CC1)Nc1ccccc1-n1cccc12.
What is the InChIKey of ethyl 2-(spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonylamino)benzoate?
The InChIKey is OXNULFQFXBKVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-2-32-23(30)18-8-3-4-9-19(18)26-24(31)28-16-13-25(14-17-28)22-12-7-15-29(22)21-11-6-5-10-20(21)27-25/h3-12,15,27H,2,13-14,16-17H2,1H3,(H,26,31).
What are the key properties of ethyl 2-(spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonylamino)benzoate?
ethyl 2-(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 2-(spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonylamino)benzoate is sourced from PubChem (CID 46357447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).