[(9aS)-6-[4-[(2R)-2-hydroxypropoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(6-chloro-3-pyridinyl)methanone

C25H32ClN3O3 — CID 58589127

About [(9aS)-6-[4-[(2R)-2-hydroxypropoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(6-chloro-3-pyridinyl)methanone

[(9aS)-6-[4-[(2R)-2-hydroxypropoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(6-chloro-3-pyridinyl)methanone (PubChem CID 58589127) has the molecular formula C25H32ClN3O3 and a molecular weight of 458.00 g/mol. Its IUPAC name is [(9aS)-6-[4-[(2R)-2-hydroxypropoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(6-chloro-3-pyridinyl)methanone.

Molecular Properties

• Compound Name: [(9aS)-6-[4-[(2R)-2-hydroxypropoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(6-chloro-3-pyridinyl)methanone
• PubChem CID: 58589127
• Molecular Formula: C25H32ClN3O3
• Molecular Weight: 458.00 g/mol
• Exact Mass: 457.21
• IUPAC Name: [(9aS)-6-[4-[(2R)-2-hydroxypropoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(6-chloro-3-pyridinyl)methanone
• SMILES: Cc1c(OC[C@@H](C)O)ccc(C2CCC[C@H]3CN(C(=O)c4ccc(Cl)nc4)CCN23)c1C
• InChI: InChI=1S/C25H32ClN3O3/c1-16(30)15-32-23-9-8-21(17(2)18(23)3)22-6-4-5-20-14-28(11-12-29(20)22)25(31)19-7-10-24(26)27-13-19/h7-10,13,16,20,22,30H,4-6,11-12,14-15H2,1-3H3/t16-,20+,22?/m1/s1
• InChIKey: QAHFTQBJXGQLRM-FLWMDHGKSA-N
• XLogP: 4.16
• TPSA: 65.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.00
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(9aS)-6-[4-[(2R)-2-hydroxypropoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(6-chloro-3-pyridinyl)methanone?

The IUPAC name of [(9aS)-6-[4-[(2R)-2-hydroxypropoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(6-chloro-3-pyridinyl)methanone (CID 58589127) is [(9aS)-6-[4-[(2R)-2-hydroxypropoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(6-chloro-3-pyridinyl)methanone.

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

The canonical SMILES for [(9aS)-6-[4-[(2R)-2-hydroxypropoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(6-chloro-3-pyridinyl)methanone is Cc1c(OC[C@@H](C)O)ccc(C2CCC[C@H]3CN(C(=O)c4ccc(Cl)nc4)CCN23)c1C.

What is the InChIKey of [(9aS)-6-[4-[(2R)-2-hydroxypropoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(6-chloro-3-pyridinyl)methanone?

The InChIKey is QAHFTQBJXGQLRM-FLWMDHGKSA-N. The full InChI is InChI=1S/C25H32ClN3O3/c1-16(30)15-32-23-9-8-21(17(2)18(23)3)22-6-4-5-20-14-28(11-12-29(20)22)25(31)19-7-10-24(26)27-13-19/h7-10,13,16,20,22,30H,4-6,11-12,14-15H2,1-3H3/t16-,20+,22?/m1/s1.

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

[(9aS)-6-[4-[(2R)-2-hydroxypropoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(6-chloro-3-pyridinyl)methanone has a molecular weight of 458.00 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(9aS)-6-[4-[(2R)-2-hydroxypropoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(6-chloro-3-pyridinyl)methanone is sourced from PubChem (CID 58589127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).