4-[2-[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]acetyl]piperazin-2-one

C29H37ClN4O4 — CID 58588850

About 4-[2-[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]acetyl]piperazin-2-one

4-[2-[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]acetyl]piperazin-2-one (PubChem CID 58588850) has the molecular formula C29H37ClN4O4 and a molecular weight of 541.09 g/mol. Its IUPAC name is 4-[2-[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]acetyl]piperazin-2-one.

Molecular Properties

• Compound Name: 4-[2-[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]acetyl]piperazin-2-one
• PubChem CID: 58588850
• Molecular Formula: C29H37ClN4O4
• Molecular Weight: 541.09 g/mol
• Exact Mass: 540.25
• IUPAC Name: 4-[2-[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]acetyl]piperazin-2-one
• SMILES: COc1cc(N2CCN3[C@@H](CCC[C@@H]3c3ccc(OCC(=O)N4CCNC(=O)C4)c(C)c3C)C2)ccc1Cl
• InChI: InChI=1S/C29H37ClN4O4/c1-19-20(2)26(38-18-29(36)33-12-11-31-28(35)17-33)10-8-23(19)25-6-4-5-22-16-32(13-14-34(22)25)21-7-9-24(30)27(15-21)37-3/h7-10,15,22,25H,4-6,11-14,16-18H2,1-3H3,(H,31,35)/t22-,25+/m0/s1
• InChIKey: GZAPDFIMZOQENS-WIOPSUGQSA-N
• XLogP: 3.72
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.09
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-[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]acetyl]piperazin-2-one?

The IUPAC name of 4-[2-[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]acetyl]piperazin-2-one (CID 58588850) is 4-[2-[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]acetyl]piperazin-2-one.

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

The canonical SMILES for 4-[2-[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]acetyl]piperazin-2-one is COc1cc(N2CCN3[C@@H](CCC[C@@H]3c3ccc(OCC(=O)N4CCNC(=O)C4)c(C)c3C)C2)ccc1Cl.

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

The InChIKey is GZAPDFIMZOQENS-WIOPSUGQSA-N. The full InChI is InChI=1S/C29H37ClN4O4/c1-19-20(2)26(38-18-29(36)33-12-11-31-28(35)17-33)10-8-23(19)25-6-4-5-22-16-32(13-14-34(22)25)21-7-9-24(30)27(15-21)37-3/h7-10,15,22,25H,4-6,11-14,16-18H2,1-3H3,(H,31,35)/t22-,25+/m0/s1.

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

4-[2-[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]acetyl]piperazin-2-one has a molecular weight of 541.09 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[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]acetyl]piperazin-2-one is sourced from PubChem (CID 58588850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).