3-[4-[4-[5-[4-(6-hydroxy-2-phenylnaphthalen-1-yl)phenoxy]pentyl]piperazin-1-yl]-6-oxopyrimidin-1-yl]piperidine-2,6-dione

C40H41N5O5 — CID 135279228

About 3-[4-[4-[5-[4-(6-hydroxy-2-phenylnaphthalen-1-yl)phenoxy]pentyl]piperazin-1-yl]-6-oxopyrimidin-1-yl]piperidine-2,6-dione

3-[4-[4-[5-[4-(6-hydroxy-2-phenylnaphthalen-1-yl)phenoxy]pentyl]piperazin-1-yl]-6-oxopyrimidin-1-yl]piperidine-2,6-dione (PubChem CID 135279228) has the molecular formula C40H41N5O5 and a molecular weight of 671.80 g/mol. Its IUPAC name is 3-[4-[4-[5-[4-(6-hydroxy-2-phenylnaphthalen-1-yl)phenoxy]pentyl]piperazin-1-yl]-6-oxopyrimidin-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[5-[4-(6-hydroxy-2-phenylnaphthalen-1-yl)phenoxy]pentyl]piperazin-1-yl]-6-oxopyrimidin-1-yl]piperidine-2,6-dione
• PubChem CID: 135279228
• Molecular Formula: C40H41N5O5
• Molecular Weight: 671.80 g/mol
• Exact Mass: 671.31
• IUPAC Name: 3-[4-[4-[5-[4-(6-hydroxy-2-phenylnaphthalen-1-yl)phenoxy]pentyl]piperazin-1-yl]-6-oxopyrimidin-1-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(n2cnc(N3CCN(CCCCCOc4ccc(-c5c(-c6ccccc6)ccc6cc(O)ccc56)cc4)CC3)cc2=O)C(=O)N1
• InChI: InChI=1S/C40H41N5O5/c46-31-12-16-34-30(25-31)11-15-33(28-7-3-1-4-8-28)39(34)29-9-13-32(14-10-29)50-24-6-2-5-19-43-20-22-44(23-21-43)36-26-38(48)45(27-41-36)35-17-18-37(47)42-40(35)49/h1,3-4,7-16,25-27,35,46H,2,5-6,17-24H2,(H,42,47,49)
• InChIKey: PZKBXJCMSYWCOE-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 117.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.80
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[5-[4-(6-hydroxy-2-phenylnaphthalen-1-yl)phenoxy]pentyl]piperazin-1-yl]-6-oxopyrimidin-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[4-[5-[4-(6-hydroxy-2-phenylnaphthalen-1-yl)phenoxy]pentyl]piperazin-1-yl]-6-oxopyrimidin-1-yl]piperidine-2,6-dione (CID 135279228) is 3-[4-[4-[5-[4-(6-hydroxy-2-phenylnaphthalen-1-yl)phenoxy]pentyl]piperazin-1-yl]-6-oxopyrimidin-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[4-[5-[4-(6-hydroxy-2-phenylnaphthalen-1-yl)phenoxy]pentyl]piperazin-1-yl]-6-oxopyrimidin-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[4-[5-[4-(6-hydroxy-2-phenylnaphthalen-1-yl)phenoxy]pentyl]piperazin-1-yl]-6-oxopyrimidin-1-yl]piperidine-2,6-dione is O=C1CCC(n2cnc(N3CCN(CCCCCOc4ccc(-c5c(-c6ccccc6)ccc6cc(O)ccc56)cc4)CC3)cc2=O)C(=O)N1.

What is the InChIKey of 3-[4-[4-[5-[4-(6-hydroxy-2-phenylnaphthalen-1-yl)phenoxy]pentyl]piperazin-1-yl]-6-oxopyrimidin-1-yl]piperidine-2,6-dione?

The InChIKey is PZKBXJCMSYWCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41N5O5/c46-31-12-16-34-30(25-31)11-15-33(28-7-3-1-4-8-28)39(34)29-9-13-32(14-10-29)50-24-6-2-5-19-43-20-22-44(23-21-43)36-26-38(48)45(27-41-36)35-17-18-37(47)42-40(35)49/h1,3-4,7-16,25-27,35,46H,2,5-6,17-24H2,(H,42,47,49).

What are the key properties of 3-[4-[4-[5-[4-(6-hydroxy-2-phenylnaphthalen-1-yl)phenoxy]pentyl]piperazin-1-yl]-6-oxopyrimidin-1-yl]piperidine-2,6-dione?

3-[4-[4-[5-[4-(6-hydroxy-2-phenylnaphthalen-1-yl)phenoxy]pentyl]piperazin-1-yl]-6-oxopyrimidin-1-yl]piperidine-2,6-dione has a molecular weight of 671.80 g/mol, XLogP of 5.79, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[5-[4-(6-hydroxy-2-phenylnaphthalen-1-yl)phenoxy]pentyl]piperazin-1-yl]-6-oxopyrimidin-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 135279228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).