[1-[2-[N-(2-hydroxyethyl)-4-[(E)-2-(6-oxo-1H-pyridin-3-yl)ethenyl]anilino]ethyl]triazol-4-yl]methyl 4-[2-[4-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxybutanoyloxy]ethoxy]butanoate

C35H46N5O15P — CID 158093642

About [1-[2-[N-(2-hydroxyethyl)-4-[(E)-2-(6-oxo-1H-pyridin-3-yl)ethenyl]anilino]ethyl]triazol-4-yl]methyl 4-[2-[4-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxybutanoyloxy]ethoxy]butanoate

[1-[2-[N-(2-hydroxyethyl)-4-[(E)-2-(6-oxo-1H-pyridin-3-yl)ethenyl]anilino]ethyl]triazol-4-yl]methyl 4-[2-[4-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxybutanoyloxy]ethoxy]butanoate (PubChem CID 158093642) has the molecular formula C35H46N5O15P and a molecular weight of 807.75 g/mol. Its IUPAC name is [1-[2-[N-(2-hydroxyethyl)-4-[(E)-2-(6-oxo-1H-pyridin-3-yl)ethenyl]anilino]ethyl]triazol-4-yl]methyl 4-[2-[4-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxybutanoyloxy]ethoxy]butanoate.

Molecular Properties

• Compound Name: [1-[2-[N-(2-hydroxyethyl)-4-[(E)-2-(6-oxo-1H-pyridin-3-yl)ethenyl]anilino]ethyl]triazol-4-yl]methyl 4-[2-[4-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxybutanoyloxy]ethoxy]butanoate
• PubChem CID: 158093642
• Molecular Formula: C35H46N5O15P
• Molecular Weight: 807.75 g/mol
• Exact Mass: 807.27
• IUPAC Name: [1-[2-[N-(2-hydroxyethyl)-4-[(E)-2-(6-oxo-1H-pyridin-3-yl)ethenyl]anilino]ethyl]triazol-4-yl]methyl 4-[2-[4-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxybutanoyloxy]ethoxy]butanoate
• SMILES: O=COCC(COP(=O)(O)OCCCC(=O)OCCOCCCC(=O)OCc1cn(CCN(CCO)c2ccc(/C=C/c3ccc(=O)[nH]c3)cc2)nn1)OC=O
• InChI: InChI=1S/C35H46N5O15P/c41-16-15-39(31-10-7-28(8-11-31)5-6-29-9-12-33(44)36-21-29)13-14-40-22-30(37-38-40)23-52-35(46)3-1-17-49-19-20-51-34(45)4-2-18-54-56(47,48)55-25-32(53-27-43)24-50-26-42/h5-12,21-22,26-27,32,41H,1-4,13-20,23-25H2,(H,36,44)(H,47,48)/b6-5+
• InChIKey: NPGAOGUFUSBEIY-AATRIKPKSA-N
• XLogP: 1.65
• TPSA: 257.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 30
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.75
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-[N-(2-hydroxyethyl)-4-[(E)-2-(6-oxo-1H-pyridin-3-yl)ethenyl]anilino]ethyl]triazol-4-yl]methyl 4-[2-[4-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxybutanoyloxy]ethoxy]butanoate?

The IUPAC name of [1-[2-[N-(2-hydroxyethyl)-4-[(E)-2-(6-oxo-1H-pyridin-3-yl)ethenyl]anilino]ethyl]triazol-4-yl]methyl 4-[2-[4-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxybutanoyloxy]ethoxy]butanoate (CID 158093642) is [1-[2-[N-(2-hydroxyethyl)-4-[(E)-2-(6-oxo-1H-pyridin-3-yl)ethenyl]anilino]ethyl]triazol-4-yl]methyl 4-[2-[4-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxybutanoyloxy]ethoxy]butanoate.

What is the SMILES notation for [1-[2-[N-(2-hydroxyethyl)-4-[(E)-2-(6-oxo-1H-pyridin-3-yl)ethenyl]anilino]ethyl]triazol-4-yl]methyl 4-[2-[4-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxybutanoyloxy]ethoxy]butanoate?

The canonical SMILES for [1-[2-[N-(2-hydroxyethyl)-4-[(E)-2-(6-oxo-1H-pyridin-3-yl)ethenyl]anilino]ethyl]triazol-4-yl]methyl 4-[2-[4-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxybutanoyloxy]ethoxy]butanoate is O=COCC(COP(=O)(O)OCCCC(=O)OCCOCCCC(=O)OCc1cn(CCN(CCO)c2ccc(/C=C/c3ccc(=O)[nH]c3)cc2)nn1)OC=O.

What is the InChIKey of [1-[2-[N-(2-hydroxyethyl)-4-[(E)-2-(6-oxo-1H-pyridin-3-yl)ethenyl]anilino]ethyl]triazol-4-yl]methyl 4-[2-[4-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxybutanoyloxy]ethoxy]butanoate?

The InChIKey is NPGAOGUFUSBEIY-AATRIKPKSA-N. The full InChI is InChI=1S/C35H46N5O15P/c41-16-15-39(31-10-7-28(8-11-31)5-6-29-9-12-33(44)36-21-29)13-14-40-22-30(37-38-40)23-52-35(46)3-1-17-49-19-20-51-34(45)4-2-18-54-56(47,48)55-25-32(53-27-43)24-50-26-42/h5-12,21-22,26-27,32,41H,1-4,13-20,23-25H2,(H,36,44)(H,47,48)/b6-5+.

What are the key properties of [1-[2-[N-(2-hydroxyethyl)-4-[(E)-2-(6-oxo-1H-pyridin-3-yl)ethenyl]anilino]ethyl]triazol-4-yl]methyl 4-[2-[4-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxybutanoyloxy]ethoxy]butanoate?

[1-[2-[N-(2-hydroxyethyl)-4-[(E)-2-(6-oxo-1H-pyridin-3-yl)ethenyl]anilino]ethyl]triazol-4-yl]methyl 4-[2-[4-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxybutanoyloxy]ethoxy]butanoate has a molecular weight of 807.75 g/mol, XLogP of 1.65, 30 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[N-(2-hydroxyethyl)-4-[(E)-2-(6-oxo-1H-pyridin-3-yl)ethenyl]anilino]ethyl]triazol-4-yl]methyl 4-[2-[4-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxybutanoyloxy]ethoxy]butanoate is sourced from PubChem (CID 158093642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).