[3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[4-[2-methoxyethyl(methyl)amino]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]phosphonic acid

C26H36N5O8P — CID 66940328

About [3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[4-[2-methoxyethyl(methyl)amino]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]phosphonic acid

[3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[4-[2-methoxyethyl(methyl)amino]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]phosphonic acid (PubChem CID 66940328) has the molecular formula C26H36N5O8P and a molecular weight of 577.58 g/mol. Its IUPAC name is [3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[4-[2-methoxyethyl(methyl)amino]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]phosphonic acid.

Molecular Properties

• Compound Name: [3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[4-[2-methoxyethyl(methyl)amino]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]phosphonic acid
• PubChem CID: 66940328
• Molecular Formula: C26H36N5O8P
• Molecular Weight: 577.58 g/mol
• Exact Mass: 577.23
• IUPAC Name: [3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[4-[2-methoxyethyl(methyl)amino]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]phosphonic acid
• SMILES: CCOC(=O)N1CCN(C(=O)C(CP(=O)(O)O)NC(=O)c2cc(N(C)CCOC)cc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C26H36N5O8P/c1-4-39-26(34)31-12-10-30(11-13-31)25(33)23(18-40(35,36)37)28-24(32)22-17-20(29(2)14-15-38-3)16-21(27-22)19-8-6-5-7-9-19/h5-9,16-17,23H,4,10-15,18H2,1-3H3,(H,28,32)(H2,35,36,37)
• InChIKey: MSJXMGMUDNCCOJ-UHFFFAOYSA-N
• XLogP: 1.41
• TPSA: 161.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.58
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[4-[2-methoxyethyl(methyl)amino]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]phosphonic acid?

The IUPAC name of [3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[4-[2-methoxyethyl(methyl)amino]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]phosphonic acid (CID 66940328) is [3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[4-[2-methoxyethyl(methyl)amino]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]phosphonic acid.

What is the SMILES notation for [3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[4-[2-methoxyethyl(methyl)amino]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]phosphonic acid?

The canonical SMILES for [3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[4-[2-methoxyethyl(methyl)amino]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]phosphonic acid is CCOC(=O)N1CCN(C(=O)C(CP(=O)(O)O)NC(=O)c2cc(N(C)CCOC)cc(-c3ccccc3)n2)CC1.

What is the InChIKey of [3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[4-[2-methoxyethyl(methyl)amino]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]phosphonic acid?

The InChIKey is MSJXMGMUDNCCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N5O8P/c1-4-39-26(34)31-12-10-30(11-13-31)25(33)23(18-40(35,36)37)28-24(32)22-17-20(29(2)14-15-38-3)16-21(27-22)19-8-6-5-7-9-19/h5-9,16-17,23H,4,10-15,18H2,1-3H3,(H,28,32)(H2,35,36,37).

What are the key properties of [3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[4-[2-methoxyethyl(methyl)amino]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]phosphonic acid?

[3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[4-[2-methoxyethyl(methyl)amino]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]phosphonic acid has a molecular weight of 577.58 g/mol, XLogP of 1.41, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[4-[2-methoxyethyl(methyl)amino]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]phosphonic acid is sourced from PubChem (CID 66940328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).