1-[3-[2-oxo-2-[4-[4-[4-(2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]butyl]piperazin-1-yl]ethoxy]phenyl]-1,3-diazinane-2,4-dione

C42H46N4O5 — CID 167478437

About 1-[3-[2-oxo-2-[4-[4-[4-(2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]butyl]piperazin-1-yl]ethoxy]phenyl]-1,3-diazinane-2,4-dione

1-[3-[2-oxo-2-[4-[4-[4-(2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]butyl]piperazin-1-yl]ethoxy]phenyl]-1,3-diazinane-2,4-dione (PubChem CID 167478437) has the molecular formula C42H46N4O5 and a molecular weight of 686.85 g/mol. Its IUPAC name is 1-[3-[2-oxo-2-[4-[4-[4-(2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]butyl]piperazin-1-yl]ethoxy]phenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[3-[2-oxo-2-[4-[4-[4-(2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]butyl]piperazin-1-yl]ethoxy]phenyl]-1,3-diazinane-2,4-dione
• PubChem CID: 167478437
• Molecular Formula: C42H46N4O5
• Molecular Weight: 686.85 g/mol
• Exact Mass: 686.35
• IUPAC Name: 1-[3-[2-oxo-2-[4-[4-[4-(2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]butyl]piperazin-1-yl]ethoxy]phenyl]-1,3-diazinane-2,4-dione
• SMILES: O=C1CCN(c2cccc(OCC(=O)N3CCN(CCCCOc4ccc(C5c6ccccc6CCC5c5ccccc5)cc4)CC3)c2)C(=O)N1
• InChI: InChI=1S/C42H46N4O5/c47-39-21-23-46(42(49)43-39)34-12-8-13-36(29-34)51-30-40(48)45-26-24-44(25-27-45)22-6-7-28-50-35-18-15-33(16-19-35)41-37-14-5-4-11-32(37)17-20-38(41)31-9-2-1-3-10-31/h1-5,8-16,18-19,29,38,41H,6-7,17,20-28,30H2,(H,43,47,49)
• InChIKey: WHIFGHLMLTWRAS-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.85
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-oxo-2-[4-[4-[4-(2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]butyl]piperazin-1-yl]ethoxy]phenyl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[3-[2-oxo-2-[4-[4-[4-(2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]butyl]piperazin-1-yl]ethoxy]phenyl]-1,3-diazinane-2,4-dione (CID 167478437) is 1-[3-[2-oxo-2-[4-[4-[4-(2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]butyl]piperazin-1-yl]ethoxy]phenyl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[3-[2-oxo-2-[4-[4-[4-(2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]butyl]piperazin-1-yl]ethoxy]phenyl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[3-[2-oxo-2-[4-[4-[4-(2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]butyl]piperazin-1-yl]ethoxy]phenyl]-1,3-diazinane-2,4-dione is O=C1CCN(c2cccc(OCC(=O)N3CCN(CCCCOc4ccc(C5c6ccccc6CCC5c5ccccc5)cc4)CC3)c2)C(=O)N1.

What is the InChIKey of 1-[3-[2-oxo-2-[4-[4-[4-(2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]butyl]piperazin-1-yl]ethoxy]phenyl]-1,3-diazinane-2,4-dione?

The InChIKey is WHIFGHLMLTWRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N4O5/c47-39-21-23-46(42(49)43-39)34-12-8-13-36(29-34)51-30-40(48)45-26-24-44(25-27-45)22-6-7-28-50-35-18-15-33(16-19-35)41-37-14-5-4-11-32(37)17-20-38(41)31-9-2-1-3-10-31/h1-5,8-16,18-19,29,38,41H,6-7,17,20-28,30H2,(H,43,47,49).

What are the key properties of 1-[3-[2-oxo-2-[4-[4-[4-(2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]butyl]piperazin-1-yl]ethoxy]phenyl]-1,3-diazinane-2,4-dione?

1-[3-[2-oxo-2-[4-[4-[4-(2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]butyl]piperazin-1-yl]ethoxy]phenyl]-1,3-diazinane-2,4-dione has a molecular weight of 686.85 g/mol, XLogP of 6.38, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-oxo-2-[4-[4-[4-(2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]butyl]piperazin-1-yl]ethoxy]phenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 167478437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).