3-(benzotriazol-1-yl)-1-(7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)propan-1-one

C25H26N6O2 — CID 16674622

About 3-(benzotriazol-1-yl)-1-(7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)propan-1-one

3-(benzotriazol-1-yl)-1-(7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)propan-1-one (PubChem CID 16674622) has the molecular formula C25H26N6O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)-1-(7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)propan-1-one.

Molecular Properties

• Compound Name: 3-(benzotriazol-1-yl)-1-(7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)propan-1-one
• PubChem CID: 16674622
• Molecular Formula: C25H26N6O2
• Molecular Weight: 442.52 g/mol
• Exact Mass: 442.21
• IUPAC Name: 3-(benzotriazol-1-yl)-1-(7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)propan-1-one
• SMILES: COc1ccc2c(c1)NC1(CCN(C(=O)CCn3nnc4ccccc43)CC1)c1cccn1-2
• InChI: InChI=1S/C25H26N6O2/c1-33-18-8-9-21-20(17-18)26-25(23-7-4-13-30(21)23)11-15-29(16-12-25)24(32)10-14-31-22-6-3-2-5-19(22)27-28-31/h2-9,13,17,26H,10-12,14-16H2,1H3
• InChIKey: IMCAYGAEJVLTFC-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 77.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.52
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-yl)-1-(7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)propan-1-one?

The IUPAC name of 3-(benzotriazol-1-yl)-1-(7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)propan-1-one (CID 16674622) is 3-(benzotriazol-1-yl)-1-(7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)propan-1-one.

What is the SMILES notation for 3-(benzotriazol-1-yl)-1-(7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)propan-1-one?

The canonical SMILES for 3-(benzotriazol-1-yl)-1-(7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)propan-1-one is COc1ccc2c(c1)NC1(CCN(C(=O)CCn3nnc4ccccc43)CC1)c1cccn1-2.

What is the InChIKey of 3-(benzotriazol-1-yl)-1-(7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)propan-1-one?

The InChIKey is IMCAYGAEJVLTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2/c1-33-18-8-9-21-20(17-18)26-25(23-7-4-13-30(21)23)11-15-29(16-12-25)24(32)10-14-31-22-6-3-2-5-19(22)27-28-31/h2-9,13,17,26H,10-12,14-16H2,1H3.

What are the key properties of 3-(benzotriazol-1-yl)-1-(7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)propan-1-one?

3-(benzotriazol-1-yl)-1-(7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)propan-1-one has a molecular weight of 442.52 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(benzotriazol-1-yl)-1-(7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)propan-1-one is sourced from PubChem (CID 16674622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).