bis((Z)-but-2-enedioic acid);2-[4-(4-cyclohexylpiperazin-1-yl)butoxy]pyrazolo[1,5-a]pyridine

C29H40N4O9 — CID 71711950

About bis((Z)-but-2-enedioic acid);2-[4-(4-cyclohexylpiperazin-1-yl)butoxy]pyrazolo[1,5-a]pyridine

bis((Z)-but-2-enedioic acid);2-[4-(4-cyclohexylpiperazin-1-yl)butoxy]pyrazolo[1,5-a]pyridine (PubChem CID 71711950) has the molecular formula C29H40N4O9 and a molecular weight of 588.66 g/mol. Its IUPAC name is bis((Z)-but-2-enedioic acid);2-[4-(4-cyclohexylpiperazin-1-yl)butoxy]pyrazolo[1,5-a]pyridine.

Molecular Properties

• Compound Name: bis((Z)-but-2-enedioic acid);2-[4-(4-cyclohexylpiperazin-1-yl)butoxy]pyrazolo[1,5-a]pyridine
• PubChem CID: 71711950
• Molecular Formula: C29H40N4O9
• Molecular Weight: 588.66 g/mol
• Exact Mass: 588.28
• IUPAC Name: bis((Z)-but-2-enedioic acid);2-[4-(4-cyclohexylpiperazin-1-yl)butoxy]pyrazolo[1,5-a]pyridine
• SMILES: O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.c1ccn2nc(OCCCCN3CCN(C4CCCCC4)CC3)cc2c1
• InChI: InChI=1S/C21H32N4O.2C4H4O4/c1-2-8-19(9-3-1)24-15-13-23(14-16-24)11-6-7-17-26-21-18-20-10-4-5-12-25(20)22-21;2*5-3(6)1-2-4(7)8/h4-5,10,12,18-19H,1-3,6-9,11,13-17H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
• InChIKey: FYFJOPIZOKBXAM-SPIKMXEPSA-N
• XLogP: 2.87
• TPSA: 182.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.66
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis((Z)-but-2-enedioic acid);2-[4-(4-cyclohexylpiperazin-1-yl)butoxy]pyrazolo[1,5-a]pyridine?

The IUPAC name of bis((Z)-but-2-enedioic acid);2-[4-(4-cyclohexylpiperazin-1-yl)butoxy]pyrazolo[1,5-a]pyridine (CID 71711950) is bis((Z)-but-2-enedioic acid);2-[4-(4-cyclohexylpiperazin-1-yl)butoxy]pyrazolo[1,5-a]pyridine.

What is the SMILES notation for bis((Z)-but-2-enedioic acid);2-[4-(4-cyclohexylpiperazin-1-yl)butoxy]pyrazolo[1,5-a]pyridine?

The canonical SMILES for bis((Z)-but-2-enedioic acid);2-[4-(4-cyclohexylpiperazin-1-yl)butoxy]pyrazolo[1,5-a]pyridine is O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.c1ccn2nc(OCCCCN3CCN(C4CCCCC4)CC3)cc2c1.

What is the InChIKey of bis((Z)-but-2-enedioic acid);2-[4-(4-cyclohexylpiperazin-1-yl)butoxy]pyrazolo[1,5-a]pyridine?

The InChIKey is FYFJOPIZOKBXAM-SPIKMXEPSA-N. The full InChI is InChI=1S/C21H32N4O.2C4H4O4/c1-2-8-19(9-3-1)24-15-13-23(14-16-24)11-6-7-17-26-21-18-20-10-4-5-12-25(20)22-21;2*5-3(6)1-2-4(7)8/h4-5,10,12,18-19H,1-3,6-9,11,13-17H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-.

What are the key properties of bis((Z)-but-2-enedioic acid);2-[4-(4-cyclohexylpiperazin-1-yl)butoxy]pyrazolo[1,5-a]pyridine?

bis((Z)-but-2-enedioic acid);2-[4-(4-cyclohexylpiperazin-1-yl)butoxy]pyrazolo[1,5-a]pyridine has a molecular weight of 588.66 g/mol, XLogP of 2.87, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for bis((Z)-but-2-enedioic acid);2-[4-(4-cyclohexylpiperazin-1-yl)butoxy]pyrazolo[1,5-a]pyridine is sourced from PubChem (CID 71711950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).