4-[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]piperazin-2-one

C30H41ClN4O3 — CID 58589311

About 4-[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]piperazin-2-one

4-[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]piperazin-2-one (PubChem CID 58589311) has the molecular formula C30H41ClN4O3 and a molecular weight of 541.14 g/mol. Its IUPAC name is 4-[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]piperazin-2-one.

Molecular Properties

• Compound Name: 4-[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]piperazin-2-one
• PubChem CID: 58589311
• Molecular Formula: C30H41ClN4O3
• Molecular Weight: 541.14 g/mol
• Exact Mass: 540.29
• IUPAC Name: 4-[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]piperazin-2-one
• SMILES: COc1cc(N2CCN3[C@@H](CCC[C@@H]3c3ccc(OCCCN4CCNC(=O)C4)c(C)c3C)C2)ccc1Cl
• InChI: InChI=1S/C30H41ClN4O3/c1-21-22(2)28(38-17-5-13-33-14-12-32-30(36)20-33)11-9-25(21)27-7-4-6-24-19-34(15-16-35(24)27)23-8-10-26(31)29(18-23)37-3/h8-11,18,24,27H,4-7,12-17,19-20H2,1-3H3,(H,32,36)/t24-,27+/m0/s1
• InChIKey: CREZBTXQOIYVJX-RPLLCQBOSA-N
• XLogP: 4.58
• TPSA: 57.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.14
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
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-[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]piperazin-2-one?

The IUPAC name of 4-[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]piperazin-2-one (CID 58589311) is 4-[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]piperazin-2-one.

What is the SMILES notation for 4-[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]piperazin-2-one?

The canonical SMILES for 4-[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]piperazin-2-one is COc1cc(N2CCN3[C@@H](CCC[C@@H]3c3ccc(OCCCN4CCNC(=O)C4)c(C)c3C)C2)ccc1Cl.

What is the InChIKey of 4-[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]piperazin-2-one?

The InChIKey is CREZBTXQOIYVJX-RPLLCQBOSA-N. The full InChI is InChI=1S/C30H41ClN4O3/c1-21-22(2)28(38-17-5-13-33-14-12-32-30(36)20-33)11-9-25(21)27-7-4-6-24-19-34(15-16-35(24)27)23-8-10-26(31)29(18-23)37-3/h8-11,18,24,27H,4-7,12-17,19-20H2,1-3H3,(H,32,36)/t24-,27+/m0/s1.

What are the key properties of 4-[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]piperazin-2-one?

4-[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]piperazin-2-one has a molecular weight of 541.14 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[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]piperazin-2-one is sourced from PubChem (CID 58589311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).