4-[4-[4-[(6R,9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]butyl]morpholine

C31H44ClN3O3 — CID 58588911

About 4-[4-[4-[(6R,9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]butyl]morpholine

4-[4-[4-[(6R,9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]butyl]morpholine (PubChem CID 58588911) has the molecular formula C31H44ClN3O3 and a molecular weight of 542.16 g/mol. Its IUPAC name is 4-[4-[4-[(6R,9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]butyl]morpholine.

Molecular Properties

• Compound Name: 4-[4-[4-[(6R,9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]butyl]morpholine
• PubChem CID: 58588911
• Molecular Formula: C31H44ClN3O3
• Molecular Weight: 542.16 g/mol
• Exact Mass: 541.31
• IUPAC Name: 4-[4-[4-[(6R,9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]butyl]morpholine
• SMILES: COc1cc(N2CCN3[C@@H](CCC[C@@H]3c3ccc(OCCCCN4CCOCC4)c(C)c3C)C2)ccc1Cl
• InChI: InChI=1S/C31H44ClN3O3/c1-23-24(2)30(38-18-5-4-13-33-16-19-37-20-17-33)12-10-27(23)29-8-6-7-26-22-34(14-15-35(26)29)25-9-11-28(32)31(21-25)36-3/h9-12,21,26,29H,4-8,13-20,22H2,1-3H3/t26-,29+/m0/s1
• InChIKey: UVMOOTXVPOIDCT-LITSAYRRSA-N
• XLogP: 5.87
• TPSA: 37.41 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.16
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(6R,9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]butyl]morpholine?

The IUPAC name of 4-[4-[4-[(6R,9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]butyl]morpholine (CID 58588911) is 4-[4-[4-[(6R,9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]butyl]morpholine.

What is the SMILES notation for 4-[4-[4-[(6R,9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]butyl]morpholine?

The canonical SMILES for 4-[4-[4-[(6R,9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]butyl]morpholine is COc1cc(N2CCN3[C@@H](CCC[C@@H]3c3ccc(OCCCCN4CCOCC4)c(C)c3C)C2)ccc1Cl.

What is the InChIKey of 4-[4-[4-[(6R,9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]butyl]morpholine?

The InChIKey is UVMOOTXVPOIDCT-LITSAYRRSA-N. The full InChI is InChI=1S/C31H44ClN3O3/c1-23-24(2)30(38-18-5-4-13-33-16-19-37-20-17-33)12-10-27(23)29-8-6-7-26-22-34(14-15-35(26)29)25-9-11-28(32)31(21-25)36-3/h9-12,21,26,29H,4-8,13-20,22H2,1-3H3/t26-,29+/m0/s1.

What are the key properties of 4-[4-[4-[(6R,9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]butyl]morpholine?

4-[4-[4-[(6R,9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]butyl]morpholine has a molecular weight of 542.16 g/mol, XLogP of 5.87, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[(6R,9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]butyl]morpholine is sourced from PubChem (CID 58588911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).