[(5aS)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone;molecular hydrogen

C28H41N3O3 — CID 157109760

About [(5aS)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone;molecular hydrogen

[(5aS)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone;molecular hydrogen (PubChem CID 157109760) has the molecular formula C28H41N3O3 and a molecular weight of 467.65 g/mol. Its IUPAC name is [(5aS)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone;molecular hydrogen.

Molecular Properties

• Compound Name: [(5aS)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone;molecular hydrogen
• PubChem CID: 157109760
• Molecular Formula: C28H41N3O3
• Molecular Weight: 467.65 g/mol
• Exact Mass: 467.31
• IUPAC Name: [(5aS)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone;molecular hydrogen
• SMILES: COc1cc(C(=O)N2CCC3(CC2)N[C@H]2CCCCC2n2cccc23)ccc1OCCC(C)C.[H][H]
• InChI: InChI=1S/C28H39N3O3.H2/c1-20(2)12-18-34-24-11-10-21(19-25(24)33-3)27(32)30-16-13-28(14-17-30)26-9-6-15-31(26)23-8-5-4-7-22(23)29-28;/h6,9-11,15,19-20,22-23,29H,4-5,7-8,12-14,16-18H2,1-3H3;1H/t22-,23?;/m0./s1
• InChIKey: AGSCCWVSFWYEOF-OSMMWLIYSA-N
• XLogP: 5.39
• TPSA: 55.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.65
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(5aS)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone;molecular hydrogen?

The IUPAC name of [(5aS)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone;molecular hydrogen (CID 157109760) is [(5aS)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone;molecular hydrogen.

What is the SMILES notation for [(5aS)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone;molecular hydrogen?

The canonical SMILES for [(5aS)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone;molecular hydrogen is COc1cc(C(=O)N2CCC3(CC2)N[C@H]2CCCCC2n2cccc23)ccc1OCCC(C)C.[H][H].

What is the InChIKey of [(5aS)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone;molecular hydrogen?

The InChIKey is AGSCCWVSFWYEOF-OSMMWLIYSA-N. The full InChI is InChI=1S/C28H39N3O3.H2/c1-20(2)12-18-34-24-11-10-21(19-25(24)33-3)27(32)30-16-13-28(14-17-30)26-9-6-15-31(26)23-8-5-4-7-22(23)29-28;/h6,9-11,15,19-20,22-23,29H,4-5,7-8,12-14,16-18H2,1-3H3;1H/t22-,23?;/m0./s1.

What are the key properties of [(5aS)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone;molecular hydrogen?

[(5aS)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone;molecular hydrogen has a molecular weight of 467.65 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(5aS)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone;molecular hydrogen is sourced from PubChem (CID 157109760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).