[(9aS)-6-[4-[3-(2-hydroxyethylamino)propoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chlorophenyl)methanone

C28H38ClN3O3 — CID 58588692

About [(9aS)-6-[4-[3-(2-hydroxyethylamino)propoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chlorophenyl)methanone

[(9aS)-6-[4-[3-(2-hydroxyethylamino)propoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chlorophenyl)methanone (PubChem CID 58588692) has the molecular formula C28H38ClN3O3 and a molecular weight of 500.08 g/mol. Its IUPAC name is [(9aS)-6-[4-[3-(2-hydroxyethylamino)propoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chlorophenyl)methanone.

Molecular Properties

• Compound Name: [(9aS)-6-[4-[3-(2-hydroxyethylamino)propoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chlorophenyl)methanone
• PubChem CID: 58588692
• Molecular Formula: C28H38ClN3O3
• Molecular Weight: 500.08 g/mol
• Exact Mass: 499.26
• IUPAC Name: [(9aS)-6-[4-[3-(2-hydroxyethylamino)propoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chlorophenyl)methanone
• SMILES: Cc1c(OCCCNCCO)ccc(C2CCC[C@H]3CN(C(=O)c4ccc(Cl)cc4)CCN23)c1C
• InChI: InChI=1S/C28H38ClN3O3/c1-20-21(2)27(35-18-4-13-30-14-17-33)12-11-25(20)26-6-3-5-24-19-31(15-16-32(24)26)28(34)22-7-9-23(29)10-8-22/h7-12,24,26,30,33H,3-6,13-19H2,1-2H3/t24-,26?/m0/s1
• InChIKey: DNJOTXKOOXAXRO-QSAPEBAKSA-N
• XLogP: 4.36
• TPSA: 65.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.08
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
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 [(9aS)-6-[4-[3-(2-hydroxyethylamino)propoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chlorophenyl)methanone?

The IUPAC name of [(9aS)-6-[4-[3-(2-hydroxyethylamino)propoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chlorophenyl)methanone (CID 58588692) is [(9aS)-6-[4-[3-(2-hydroxyethylamino)propoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chlorophenyl)methanone.

What is the SMILES notation for [(9aS)-6-[4-[3-(2-hydroxyethylamino)propoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chlorophenyl)methanone?

The canonical SMILES for [(9aS)-6-[4-[3-(2-hydroxyethylamino)propoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chlorophenyl)methanone is Cc1c(OCCCNCCO)ccc(C2CCC[C@H]3CN(C(=O)c4ccc(Cl)cc4)CCN23)c1C.

What is the InChIKey of [(9aS)-6-[4-[3-(2-hydroxyethylamino)propoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chlorophenyl)methanone?

The InChIKey is DNJOTXKOOXAXRO-QSAPEBAKSA-N. The full InChI is InChI=1S/C28H38ClN3O3/c1-20-21(2)27(35-18-4-13-30-14-17-33)12-11-25(20)26-6-3-5-24-19-31(15-16-32(24)26)28(34)22-7-9-23(29)10-8-22/h7-12,24,26,30,33H,3-6,13-19H2,1-2H3/t24-,26?/m0/s1.

What are the key properties of [(9aS)-6-[4-[3-(2-hydroxyethylamino)propoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chlorophenyl)methanone?

[(9aS)-6-[4-[3-(2-hydroxyethylamino)propoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chlorophenyl)methanone has a molecular weight of 500.08 g/mol, XLogP of 4.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(9aS)-6-[4-[3-(2-hydroxyethylamino)propoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 58588692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).