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

C26H34ClN3O3 — CID 143169335

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

(6-chloro-3-pyridinyl)-[(6R)-6-[4-(2-hydroxy-2-methylpropoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methanone (PubChem CID 143169335) has the molecular formula C26H34ClN3O3 and a molecular weight of 472.03 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl)-[(6R)-6-[4-(2-hydroxy-2-methylpropoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methanone.

Molecular Properties

• Compound Name: (6-chloro-3-pyridinyl)-[(6R)-6-[4-(2-hydroxy-2-methylpropoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methanone
• PubChem CID: 143169335
• Molecular Formula: C26H34ClN3O3
• Molecular Weight: 472.03 g/mol
• Exact Mass: 471.23
• IUPAC Name: (6-chloro-3-pyridinyl)-[(6R)-6-[4-(2-hydroxy-2-methylpropoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methanone
• SMILES: Cc1c(OCC(C)(C)O)ccc([C@H]2CCCC3CN(C(=O)c4ccc(Cl)nc4)CCN32)c1C
• InChI: InChI=1S/C26H34ClN3O3/c1-17-18(2)23(33-16-26(3,4)32)10-9-21(17)22-7-5-6-20-15-29(12-13-30(20)22)25(31)19-8-11-24(27)28-14-19/h8-11,14,20,22,32H,5-7,12-13,15-16H2,1-4H3/t20?,22-/m1/s1
• InChIKey: BJKIABRLWLAQTA-LWMIZPGFSA-N
• XLogP: 4.55
• TPSA: 65.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.03
LogP ≤ 5	4.55
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 (6-chloro-3-pyridinyl)-[(6R)-6-[4-(2-hydroxy-2-methylpropoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methanone?

The IUPAC name of (6-chloro-3-pyridinyl)-[(6R)-6-[4-(2-hydroxy-2-methylpropoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methanone (CID 143169335) is (6-chloro-3-pyridinyl)-[(6R)-6-[4-(2-hydroxy-2-methylpropoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methanone.

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

The canonical SMILES for (6-chloro-3-pyridinyl)-[(6R)-6-[4-(2-hydroxy-2-methylpropoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methanone is Cc1c(OCC(C)(C)O)ccc([C@H]2CCCC3CN(C(=O)c4ccc(Cl)nc4)CCN32)c1C.

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

The InChIKey is BJKIABRLWLAQTA-LWMIZPGFSA-N. The full InChI is InChI=1S/C26H34ClN3O3/c1-17-18(2)23(33-16-26(3,4)32)10-9-21(17)22-7-5-6-20-15-29(12-13-30(20)22)25(31)19-8-11-24(27)28-14-19/h8-11,14,20,22,32H,5-7,12-13,15-16H2,1-4H3/t20?,22-/m1/s1.

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

(6-chloro-3-pyridinyl)-[(6R)-6-[4-(2-hydroxy-2-methylpropoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methanone has a molecular weight of 472.03 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6-chloro-3-pyridinyl)-[(6R)-6-[4-(2-hydroxy-2-methylpropoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methanone is sourced from PubChem (CID 143169335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).