bis(but-2-enedioic acid);3-(2-ethoxyethyl)-2-[4-(4-methylpiperazin-1-yl)butyl]imidazo[4,5-b]pyridine

C27H39N5O9 — CID 67896497

About bis(but-2-enedioic acid);3-(2-ethoxyethyl)-2-[4-(4-methylpiperazin-1-yl)butyl]imidazo[4,5-b]pyridine

bis(but-2-enedioic acid);3-(2-ethoxyethyl)-2-[4-(4-methylpiperazin-1-yl)butyl]imidazo[4,5-b]pyridine (PubChem CID 67896497) has the molecular formula C27H39N5O9 and a molecular weight of 577.64 g/mol. Its IUPAC name is bis(but-2-enedioic acid);3-(2-ethoxyethyl)-2-[4-(4-methylpiperazin-1-yl)butyl]imidazo[4,5-b]pyridine.

Molecular Properties

• Compound Name: bis(but-2-enedioic acid);3-(2-ethoxyethyl)-2-[4-(4-methylpiperazin-1-yl)butyl]imidazo[4,5-b]pyridine
• PubChem CID: 67896497
• Molecular Formula: C27H39N5O9
• Molecular Weight: 577.64 g/mol
• Exact Mass: 577.27
• IUPAC Name: bis(but-2-enedioic acid);3-(2-ethoxyethyl)-2-[4-(4-methylpiperazin-1-yl)butyl]imidazo[4,5-b]pyridine
• SMILES: CCOCCn1c(CCCCN2CCN(C)CC2)nc2cccnc21.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O
• InChI: InChI=1S/C19H31N5O.2C4H4O4/c1-3-25-16-15-24-18(21-17-7-6-9-20-19(17)24)8-4-5-10-23-13-11-22(2)12-14-23;2*5-3(6)1-2-4(7)8/h6-7,9H,3-5,8,10-16H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)
• InChIKey: DDMZKMLXPFFDLQ-UHFFFAOYSA-N
• XLogP: 1.46
• TPSA: 195.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.64
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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(but-2-enedioic acid);3-(2-ethoxyethyl)-2-[4-(4-methylpiperazin-1-yl)butyl]imidazo[4,5-b]pyridine?

The IUPAC name of bis(but-2-enedioic acid);3-(2-ethoxyethyl)-2-[4-(4-methylpiperazin-1-yl)butyl]imidazo[4,5-b]pyridine (CID 67896497) is bis(but-2-enedioic acid);3-(2-ethoxyethyl)-2-[4-(4-methylpiperazin-1-yl)butyl]imidazo[4,5-b]pyridine.

What is the SMILES notation for bis(but-2-enedioic acid);3-(2-ethoxyethyl)-2-[4-(4-methylpiperazin-1-yl)butyl]imidazo[4,5-b]pyridine?

The canonical SMILES for bis(but-2-enedioic acid);3-(2-ethoxyethyl)-2-[4-(4-methylpiperazin-1-yl)butyl]imidazo[4,5-b]pyridine is CCOCCn1c(CCCCN2CCN(C)CC2)nc2cccnc21.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O.

What is the InChIKey of bis(but-2-enedioic acid);3-(2-ethoxyethyl)-2-[4-(4-methylpiperazin-1-yl)butyl]imidazo[4,5-b]pyridine?

The InChIKey is DDMZKMLXPFFDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O.2C4H4O4/c1-3-25-16-15-24-18(21-17-7-6-9-20-19(17)24)8-4-5-10-23-13-11-22(2)12-14-23;2*5-3(6)1-2-4(7)8/h6-7,9H,3-5,8,10-16H2,1-2H3;2*1-2H,(H,5,6)(H,7,8).

What are the key properties of bis(but-2-enedioic acid);3-(2-ethoxyethyl)-2-[4-(4-methylpiperazin-1-yl)butyl]imidazo[4,5-b]pyridine?

bis(but-2-enedioic acid);3-(2-ethoxyethyl)-2-[4-(4-methylpiperazin-1-yl)butyl]imidazo[4,5-b]pyridine has a molecular weight of 577.64 g/mol, XLogP of 1.46, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis(but-2-enedioic acid);3-(2-ethoxyethyl)-2-[4-(4-methylpiperazin-1-yl)butyl]imidazo[4,5-b]pyridine is sourced from PubChem (CID 67896497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).