[3-[1-[(3-chlorophenyl)methyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate

C24H24ClN4O6P — CID 135332484

About [3-[1-[(3-chlorophenyl)methyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate

[3-[1-[(3-chlorophenyl)methyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate (PubChem CID 135332484) has the molecular formula C24H24ClN4O6P and a molecular weight of 530.91 g/mol. Its IUPAC name is [3-[1-[(3-chlorophenyl)methyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [3-[1-[(3-chlorophenyl)methyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate
• PubChem CID: 135332484
• Molecular Formula: C24H24ClN4O6P
• Molecular Weight: 530.91 g/mol
• Exact Mass: 530.11
• IUPAC Name: [3-[1-[(3-chlorophenyl)methyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate
• SMILES: O=c1cc(-c2cn(COP(=O)(O)O)c3ncc(N4CCOCC4)cc23)ccn1Cc1cccc(Cl)c1
• InChI: InChI=1S/C24H24ClN4O6P/c25-19-3-1-2-17(10-19)14-28-5-4-18(11-23(28)30)22-15-29(16-35-36(31,32)33)24-21(22)12-20(13-26-24)27-6-8-34-9-7-27/h1-5,10-13,15H,6-9,14,16H2,(H2,31,32,33)
• InChIKey: LMRGVPUQYZSEST-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 119.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.91
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[1-[(3-chlorophenyl)methyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate?

The IUPAC name of [3-[1-[(3-chlorophenyl)methyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate (CID 135332484) is [3-[1-[(3-chlorophenyl)methyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [3-[1-[(3-chlorophenyl)methyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate?

The canonical SMILES for [3-[1-[(3-chlorophenyl)methyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate is O=c1cc(-c2cn(COP(=O)(O)O)c3ncc(N4CCOCC4)cc23)ccn1Cc1cccc(Cl)c1.

What is the InChIKey of [3-[1-[(3-chlorophenyl)methyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate?

The InChIKey is LMRGVPUQYZSEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN4O6P/c25-19-3-1-2-17(10-19)14-28-5-4-18(11-23(28)30)22-15-29(16-35-36(31,32)33)24-21(22)12-20(13-26-24)27-6-8-34-9-7-27/h1-5,10-13,15H,6-9,14,16H2,(H2,31,32,33).

What are the key properties of [3-[1-[(3-chlorophenyl)methyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate?

[3-[1-[(3-chlorophenyl)methyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate has a molecular weight of 530.91 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[1-[(3-chlorophenyl)methyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 135332484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).