3-[methyl-(6-methyl-3-pyridinyl)amino]-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione

C26H32N4O3 — CID 88713577

About 3-[methyl-(6-methyl-3-pyridinyl)amino]-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione

3-[methyl-(6-methyl-3-pyridinyl)amino]-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione (PubChem CID 88713577) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is 3-[methyl-(6-methyl-3-pyridinyl)amino]-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[methyl-(6-methyl-3-pyridinyl)amino]-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione
• PubChem CID: 88713577
• Molecular Formula: C26H32N4O3
• Molecular Weight: 448.57 g/mol
• Exact Mass: 448.25
• IUPAC Name: 3-[methyl-(6-methyl-3-pyridinyl)amino]-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione
• SMILES: Cc1ccc(N(C)c2c(NCCCOc3cccc(CN4CCCCC4)c3)c(=O)c2=O)cn1
• InChI: InChI=1S/C26H32N4O3/c1-19-10-11-21(17-28-19)29(2)24-23(25(31)26(24)32)27-12-7-15-33-22-9-6-8-20(16-22)18-30-13-4-3-5-14-30/h6,8-11,16-17,27H,3-5,7,12-15,18H2,1-2H3
• InChIKey: FKUGCOVOBAPZFT-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.57
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-(6-methyl-3-pyridinyl)amino]-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[methyl-(6-methyl-3-pyridinyl)amino]-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione (CID 88713577) is 3-[methyl-(6-methyl-3-pyridinyl)amino]-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-[methyl-(6-methyl-3-pyridinyl)amino]-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[methyl-(6-methyl-3-pyridinyl)amino]-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione is Cc1ccc(N(C)c2c(NCCCOc3cccc(CN4CCCCC4)c3)c(=O)c2=O)cn1.

What is the InChIKey of 3-[methyl-(6-methyl-3-pyridinyl)amino]-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione?

The InChIKey is FKUGCOVOBAPZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-19-10-11-21(17-28-19)29(2)24-23(25(31)26(24)32)27-12-7-15-33-22-9-6-8-20(16-22)18-30-13-4-3-5-14-30/h6,8-11,16-17,27H,3-5,7,12-15,18H2,1-2H3.

What are the key properties of 3-[methyl-(6-methyl-3-pyridinyl)amino]-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione?

3-[methyl-(6-methyl-3-pyridinyl)amino]-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 448.57 g/mol, XLogP of 3.62, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[methyl-(6-methyl-3-pyridinyl)amino]-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 88713577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).