[3-(4-butoxycarbonylpiperazin-1-yl)-2-[[4-(4-methylpiperazin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]-ethoxyphosphinic acid

C31H45N6O7P — CID 87200283

About [3-(4-butoxycarbonylpiperazin-1-yl)-2-[[4-(4-methylpiperazin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]-ethoxyphosphinic acid

[3-(4-butoxycarbonylpiperazin-1-yl)-2-[[4-(4-methylpiperazin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]-ethoxyphosphinic acid (PubChem CID 87200283) has the molecular formula C31H45N6O7P and a molecular weight of 644.71 g/mol. Its IUPAC name is [3-(4-butoxycarbonylpiperazin-1-yl)-2-[[4-(4-methylpiperazin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]-ethoxyphosphinic acid.

Molecular Properties

• Compound Name: [3-(4-butoxycarbonylpiperazin-1-yl)-2-[[4-(4-methylpiperazin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]-ethoxyphosphinic acid
• PubChem CID: 87200283
• Molecular Formula: C31H45N6O7P
• Molecular Weight: 644.71 g/mol
• Exact Mass: 644.31
• IUPAC Name: [3-(4-butoxycarbonylpiperazin-1-yl)-2-[[4-(4-methylpiperazin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]-ethoxyphosphinic acid
• SMILES: CCCCOC(=O)N1CCN(C(=O)C(CP(=O)(O)OCC)NC(=O)c2cc(N3CCN(C)CC3)cc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C31H45N6O7P/c1-4-6-20-43-31(40)37-18-16-36(17-19-37)30(39)28(23-45(41,42)44-5-2)33-29(38)27-22-25(35-14-12-34(3)13-15-35)21-26(32-27)24-10-8-7-9-11-24/h7-11,21-22,28H,4-6,12-20,23H2,1-3H3,(H,33,38)(H,41,42)
• InChIKey: WWXAYSNXDQRKOM-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 144.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.71
LogP ≤ 5	2.90
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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(4-butoxycarbonylpiperazin-1-yl)-2-[[4-(4-methylpiperazin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]-ethoxyphosphinic acid?

The IUPAC name of [3-(4-butoxycarbonylpiperazin-1-yl)-2-[[4-(4-methylpiperazin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]-ethoxyphosphinic acid (CID 87200283) is [3-(4-butoxycarbonylpiperazin-1-yl)-2-[[4-(4-methylpiperazin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]-ethoxyphosphinic acid.

What is the SMILES notation for [3-(4-butoxycarbonylpiperazin-1-yl)-2-[[4-(4-methylpiperazin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]-ethoxyphosphinic acid?

The canonical SMILES for [3-(4-butoxycarbonylpiperazin-1-yl)-2-[[4-(4-methylpiperazin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]-ethoxyphosphinic acid is CCCCOC(=O)N1CCN(C(=O)C(CP(=O)(O)OCC)NC(=O)c2cc(N3CCN(C)CC3)cc(-c3ccccc3)n2)CC1.

What is the InChIKey of [3-(4-butoxycarbonylpiperazin-1-yl)-2-[[4-(4-methylpiperazin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]-ethoxyphosphinic acid?

The InChIKey is WWXAYSNXDQRKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N6O7P/c1-4-6-20-43-31(40)37-18-16-36(17-19-37)30(39)28(23-45(41,42)44-5-2)33-29(38)27-22-25(35-14-12-34(3)13-15-35)21-26(32-27)24-10-8-7-9-11-24/h7-11,21-22,28H,4-6,12-20,23H2,1-3H3,(H,33,38)(H,41,42).

What are the key properties of [3-(4-butoxycarbonylpiperazin-1-yl)-2-[[4-(4-methylpiperazin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]-ethoxyphosphinic acid?

[3-(4-butoxycarbonylpiperazin-1-yl)-2-[[4-(4-methylpiperazin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]-ethoxyphosphinic acid has a molecular weight of 644.71 g/mol, XLogP of 2.90, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-butoxycarbonylpiperazin-1-yl)-2-[[4-(4-methylpiperazin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]-ethoxyphosphinic acid is sourced from PubChem (CID 87200283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).