[9-[2-[2-[2-[2-[3-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-6-oxo-1-phosphonononyl]phosphonic acid

C37H60N4O15P2 — CID 160688530

IUPAC[9-[2-[2-[2-[2-[3-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-6-oxo-1-phosphonononyl]phosphonic acid
SMILESCc1nn(-c2ccc(C(N)=O)c(NCCCOCCOCCOCCOCCOCCCC(=O)CCCCC(O)(P(=O)(O)O)P(=O)(O)O)c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C37H60N4O15P2/c1-27-34-32(25-36(2,3)26-33(34)43)41(40-27)28-10-11-30(35(38)44)31(24-28)39-13-7-15-53-17-19-55-21-23-56-22-20-54-18-16-52-14-6-9-29(42)8-4-5-12-37(45,57(46,47)48)58(49,50)51/h10-11,24,39,45H,4-9,12-23,25-26H2,1-3H3,(H2,38,44)(H2,46,47,48)(H2,49,50,51)
InChIKeyDWNFNPSZHJEQSX-UHFFFAOYSA-N
MW862.85 g/mol
LogP3.23
Rot. Bonds30

About [9-[2-[2-[2-[2-[3-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-6-oxo-1-phosphonononyl]phosphonic acid

[9-[2-[2-[2-[2-[3-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-6-oxo-1-phosphonononyl]phosphonic acid (PubChem CID 160688530) has the molecular formula C37H60N4O15P2 and a molecular weight of 862.85 g/mol. Its IUPAC name is [9-[2-[2-[2-[2-[3-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-6-oxo-1-phosphonononyl]phosphonic acid.

Molecular Properties

Compound Name[9-[2-[2-[2-[2-[3-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-6-oxo-1-phosphonononyl]phosphonic acid
PubChem CID160688530
Molecular FormulaC37H60N4O15P2
Molecular Weight862.85 g/mol
Exact Mass862.35
IUPAC Name[9-[2-[2-[2-[2-[3-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-6-oxo-1-phosphonononyl]phosphonic acid
SMILESCc1nn(-c2ccc(C(N)=O)c(NCCCOCCOCCOCCOCCOCCCC(=O)CCCCC(O)(P(=O)(O)O)P(=O)(O)O)c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C37H60N4O15P2/c1-27-34-32(25-36(2,3)26-33(34)43)41(40-27)28-10-11-30(35(38)44)31(24-28)39-13-7-15-53-17-19-55-21-23-56-22-20-54-18-16-52-14-6-9-29(42)8-4-5-12-37(45,57(46,47)48)58(49,50)51/h10-11,24,39,45H,4-9,12-23,25-26H2,1-3H3,(H2,38,44)(H2,46,47,48)(H2,49,50,51)
InChIKeyDWNFNPSZHJEQSX-UHFFFAOYSA-N
XLogP3.23
TPSA288.52 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500862.85
LogP ≤ 53.23
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [9-[2-[2-[2-[2-[3-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-6-oxo-1-phosphonononyl]phosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [9-[2-[2-[2-[2-[3-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-6-oxo-1-phosphonononyl]phosphonic acid?
The IUPAC name of [9-[2-[2-[2-[2-[3-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-6-oxo-1-phosphonononyl]phosphonic acid (CID 160688530) is [9-[2-[2-[2-[2-[3-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-6-oxo-1-phosphonononyl]phosphonic acid.
What is the SMILES notation for [9-[2-[2-[2-[2-[3-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-6-oxo-1-phosphonononyl]phosphonic acid?
The canonical SMILES for [9-[2-[2-[2-[2-[3-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-6-oxo-1-phosphonononyl]phosphonic acid is Cc1nn(-c2ccc(C(N)=O)c(NCCCOCCOCCOCCOCCOCCCC(=O)CCCCC(O)(P(=O)(O)O)P(=O)(O)O)c2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of [9-[2-[2-[2-[2-[3-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-6-oxo-1-phosphonononyl]phosphonic acid?
The InChIKey is DWNFNPSZHJEQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H60N4O15P2/c1-27-34-32(25-36(2,3)26-33(34)43)41(40-27)28-10-11-30(35(38)44)31(24-28)39-13-7-15-53-17-19-55-21-23-56-22-20-54-18-16-52-14-6-9-29(42)8-4-5-12-37(45,57(46,47)48)58(49,50)51/h10-11,24,39,45H,4-9,12-23,25-26H2,1-3H3,(H2,38,44)(H2,46,47,48)(H2,49,50,51).
What are the key properties of [9-[2-[2-[2-[2-[3-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-6-oxo-1-phosphonononyl]phosphonic acid?
[9-[2-[2-[2-[2-[3-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-6-oxo-1-phosphonononyl]phosphonic acid has a molecular weight of 862.85 g/mol, XLogP of 3.23, 30 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[2-[2-[2-[2-[3-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-6-oxo-1-phosphonononyl]phosphonic acid is sourced from PubChem (CID 160688530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).