1-[3-[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]propyl]pyrrolidin-2-one

C30H40ClN3O3 — CID 58588926

About 1-[3-[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]propyl]pyrrolidin-2-one

1-[3-[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]propyl]pyrrolidin-2-one (PubChem CID 58588926) has the molecular formula C30H40ClN3O3 and a molecular weight of 526.12 g/mol. Its IUPAC name is 1-[3-[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]propyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[3-[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]propyl]pyrrolidin-2-one
• PubChem CID: 58588926
• Molecular Formula: C30H40ClN3O3
• Molecular Weight: 526.12 g/mol
• Exact Mass: 525.28
• IUPAC Name: 1-[3-[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]propyl]pyrrolidin-2-one
• SMILES: COc1cc(N2CCN3[C@@H](CCC[C@@H]3c3ccc(OCCCN4CCCC4=O)c(C)c3C)C2)ccc1Cl
• InChI: InChI=1S/C30H40ClN3O3/c1-21-22(2)28(37-18-6-15-32-14-5-9-30(32)35)13-11-25(21)27-8-4-7-24-20-33(16-17-34(24)27)23-10-12-26(31)29(19-23)36-3/h10-13,19,24,27H,4-9,14-18,20H2,1-3H3/t24-,27+/m0/s1
• InChIKey: UDWLHFNVUAQQKU-RPLLCQBOSA-N
• XLogP: 5.77
• TPSA: 45.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.12
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[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]propyl]pyrrolidin-2-one?

The IUPAC name of 1-[3-[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]propyl]pyrrolidin-2-one (CID 58588926) is 1-[3-[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]propyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[3-[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]propyl]pyrrolidin-2-one?

The canonical SMILES for 1-[3-[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]propyl]pyrrolidin-2-one is COc1cc(N2CCN3[C@@H](CCC[C@@H]3c3ccc(OCCCN4CCCC4=O)c(C)c3C)C2)ccc1Cl.

What is the InChIKey of 1-[3-[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]propyl]pyrrolidin-2-one?

The InChIKey is UDWLHFNVUAQQKU-RPLLCQBOSA-N. The full InChI is InChI=1S/C30H40ClN3O3/c1-21-22(2)28(37-18-6-15-32-14-5-9-30(32)35)13-11-25(21)27-8-4-7-24-20-33(16-17-34(24)27)23-10-12-26(31)29(19-23)36-3/h10-13,19,24,27H,4-9,14-18,20H2,1-3H3/t24-,27+/m0/s1.

What are the key properties of 1-[3-[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]propyl]pyrrolidin-2-one?

1-[3-[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]propyl]pyrrolidin-2-one has a molecular weight of 526.12 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[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]propyl]pyrrolidin-2-one is sourced from PubChem (CID 58588926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).