1-[(6R)-2,6-dimethylpiperidin-1-yl]-2-[(3S,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxyethanone

C34H49N3O6 — CID 70313126

About 1-[(6R)-2,6-dimethylpiperidin-1-yl]-2-[(3S,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxyethanone

1-[(6R)-2,6-dimethylpiperidin-1-yl]-2-[(3S,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxyethanone (PubChem CID 70313126) has the molecular formula C34H49N3O6 and a molecular weight of 595.78 g/mol. Its IUPAC name is 1-[(6R)-2,6-dimethylpiperidin-1-yl]-2-[(3S,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxyethanone.

Molecular Properties

• Compound Name: 1-[(6R)-2,6-dimethylpiperidin-1-yl]-2-[(3S,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxyethanone
• PubChem CID: 70313126
• Molecular Formula: C34H49N3O6
• Molecular Weight: 595.78 g/mol
• Exact Mass: 595.36
• IUPAC Name: 1-[(6R)-2,6-dimethylpiperidin-1-yl]-2-[(3S,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxyethanone
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CNC[C@@H](OCC(=O)N4C(C)CCC[C@H]4C)C3c3ccc(OC)cc3)cc21
• InChI: InChI=1S/C34H49N3O6/c1-24-7-5-8-25(2)37(24)33(38)23-43-32-21-35-20-31(34(32)27-10-12-28(40-4)13-11-27)42-22-26-9-14-30-29(19-26)36(16-18-41-30)15-6-17-39-3/h9-14,19,24-25,31-32,34-35H,5-8,15-18,20-23H2,1-4H3/t24-,25?,31+,32-,34?/m1/s1
• InChIKey: PKSKGZOWHNYKPP-DNPILXKASA-N
• XLogP: 4.38
• TPSA: 81.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.78
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-2,6-dimethylpiperidin-1-yl]-2-[(3S,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxyethanone?

The IUPAC name of 1-[(6R)-2,6-dimethylpiperidin-1-yl]-2-[(3S,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxyethanone (CID 70313126) is 1-[(6R)-2,6-dimethylpiperidin-1-yl]-2-[(3S,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxyethanone.

What is the SMILES notation for 1-[(6R)-2,6-dimethylpiperidin-1-yl]-2-[(3S,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxyethanone?

The canonical SMILES for 1-[(6R)-2,6-dimethylpiperidin-1-yl]-2-[(3S,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxyethanone is COCCCN1CCOc2ccc(CO[C@H]3CNC[C@@H](OCC(=O)N4C(C)CCC[C@H]4C)C3c3ccc(OC)cc3)cc21.

What is the InChIKey of 1-[(6R)-2,6-dimethylpiperidin-1-yl]-2-[(3S,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxyethanone?

The InChIKey is PKSKGZOWHNYKPP-DNPILXKASA-N. The full InChI is InChI=1S/C34H49N3O6/c1-24-7-5-8-25(2)37(24)33(38)23-43-32-21-35-20-31(34(32)27-10-12-28(40-4)13-11-27)42-22-26-9-14-30-29(19-26)36(16-18-41-30)15-6-17-39-3/h9-14,19,24-25,31-32,34-35H,5-8,15-18,20-23H2,1-4H3/t24-,25?,31+,32-,34?/m1/s1.

What are the key properties of 1-[(6R)-2,6-dimethylpiperidin-1-yl]-2-[(3S,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxyethanone?

1-[(6R)-2,6-dimethylpiperidin-1-yl]-2-[(3S,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxyethanone has a molecular weight of 595.78 g/mol, XLogP of 4.38, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6R)-2,6-dimethylpiperidin-1-yl]-2-[(3S,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxyethanone is sourced from PubChem (CID 70313126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).