[3-[2-[4-(methanesulfonamido)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]ethyl]-9-bicyclo[3.3.1]nonanyl] dihydrogen phosphate

C26H34N3O8PS — CID 139549735

About [3-[2-[4-(methanesulfonamido)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]ethyl]-9-bicyclo[3.3.1]nonanyl] dihydrogen phosphate

[3-[2-[4-(methanesulfonamido)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]ethyl]-9-bicyclo[3.3.1]nonanyl] dihydrogen phosphate (PubChem CID 139549735) has the molecular formula C26H34N3O8PS and a molecular weight of 579.61 g/mol. Its IUPAC name is [3-[2-[4-(methanesulfonamido)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]ethyl]-9-bicyclo[3.3.1]nonanyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [3-[2-[4-(methanesulfonamido)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]ethyl]-9-bicyclo[3.3.1]nonanyl] dihydrogen phosphate
• PubChem CID: 139549735
• Molecular Formula: C26H34N3O8PS
• Molecular Weight: 579.61 g/mol
• Exact Mass: 579.18
• IUPAC Name: [3-[2-[4-(methanesulfonamido)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]ethyl]-9-bicyclo[3.3.1]nonanyl] dihydrogen phosphate
• SMILES: Cn1cc(-c2cc(NS(C)(=O)=O)ccc2OCCC2CC3CCCC(C2)C3OP(=O)(O)O)c2cc[nH]c2c1=O
• InChI: InChI=1S/C26H34N3O8PS/c1-29-15-22(20-8-10-27-24(20)26(29)30)21-14-19(28-39(2,34)35)6-7-23(21)36-11-9-16-12-17-4-3-5-18(13-16)25(17)37-38(31,32)33/h6-8,10,14-18,25,27-28H,3-5,9,11-13H2,1-2H3,(H2,31,32,33)
• InChIKey: CPLPEESXWFUWMW-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 159.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.61
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-[4-(methanesulfonamido)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]ethyl]-9-bicyclo[3.3.1]nonanyl] dihydrogen phosphate?

The IUPAC name of [3-[2-[4-(methanesulfonamido)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]ethyl]-9-bicyclo[3.3.1]nonanyl] dihydrogen phosphate (CID 139549735) is [3-[2-[4-(methanesulfonamido)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]ethyl]-9-bicyclo[3.3.1]nonanyl] dihydrogen phosphate.

What is the SMILES notation for [3-[2-[4-(methanesulfonamido)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]ethyl]-9-bicyclo[3.3.1]nonanyl] dihydrogen phosphate?

The canonical SMILES for [3-[2-[4-(methanesulfonamido)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]ethyl]-9-bicyclo[3.3.1]nonanyl] dihydrogen phosphate is Cn1cc(-c2cc(NS(C)(=O)=O)ccc2OCCC2CC3CCCC(C2)C3OP(=O)(O)O)c2cc[nH]c2c1=O.

What is the InChIKey of [3-[2-[4-(methanesulfonamido)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]ethyl]-9-bicyclo[3.3.1]nonanyl] dihydrogen phosphate?

The InChIKey is CPLPEESXWFUWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N3O8PS/c1-29-15-22(20-8-10-27-24(20)26(29)30)21-14-19(28-39(2,34)35)6-7-23(21)36-11-9-16-12-17-4-3-5-18(13-16)25(17)37-38(31,32)33/h6-8,10,14-18,25,27-28H,3-5,9,11-13H2,1-2H3,(H2,31,32,33).

What are the key properties of [3-[2-[4-(methanesulfonamido)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]ethyl]-9-bicyclo[3.3.1]nonanyl] dihydrogen phosphate?

[3-[2-[4-(methanesulfonamido)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]ethyl]-9-bicyclo[3.3.1]nonanyl] dihydrogen phosphate has a molecular weight of 579.61 g/mol, XLogP of 3.98, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[4-(methanesulfonamido)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]ethyl]-9-bicyclo[3.3.1]nonanyl] dihydrogen phosphate is sourced from PubChem (CID 139549735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).