2-[3-[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]propylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide

C48H66N8O9 — CID 90075515

IUPAC2-[3-[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]propylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
SMILESCc1nn(-c2ccc(C(N)=O)c(NCCCOCCOCCOCCOCCOCCCNc3cc(-n4nc(C)c5c4CC(C)(C)CC5=O)ccc3C(N)=O)c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C48H66N8O9/c1-31-43-39(27-47(3,4)29-41(43)57)55(53-31)33-9-11-35(45(49)59)37(25-33)51-13-7-15-61-17-19-63-21-23-65-24-22-64-20-18-62-16-8-14-52-38-26-34(10-12-36(38)46(50)60)56-40-28-48(5,6)30-42(58)44(40)32(2)54-56/h9-12,25-26,51-52H,7-8,13-24,27-30H2,1-6H3,(H2,49,59)(H2,50,60)
InChIKeyFQWLIJORVZQVAF-UHFFFAOYSA-N
MW899.10 g/mol
LogP5.57
Rot. Bonds26

About 2-[3-[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]propylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide

2-[3-[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]propylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide (PubChem CID 90075515) has the molecular formula C48H66N8O9 and a molecular weight of 899.10 g/mol. Its IUPAC name is 2-[3-[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]propylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide.

Molecular Properties

Compound Name2-[3-[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]propylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
PubChem CID90075515
Molecular FormulaC48H66N8O9
Molecular Weight899.10 g/mol
Exact Mass898.50
IUPAC Name2-[3-[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]propylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
SMILESCc1nn(-c2ccc(C(N)=O)c(NCCCOCCOCCOCCOCCOCCCNc3cc(-n4nc(C)c5c4CC(C)(C)CC5=O)ccc3C(N)=O)c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C48H66N8O9/c1-31-43-39(27-47(3,4)29-41(43)57)55(53-31)33-9-11-35(45(49)59)37(25-33)51-13-7-15-61-17-19-63-21-23-65-24-22-64-20-18-62-16-8-14-52-38-26-34(10-12-36(38)46(50)60)56-40-28-48(5,6)30-42(58)44(40)32(2)54-56/h9-12,25-26,51-52H,7-8,13-24,27-30H2,1-6H3,(H2,49,59)(H2,50,60)
InChIKeyFQWLIJORVZQVAF-UHFFFAOYSA-N
XLogP5.57
TPSA226.17 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.10
LogP ≤ 55.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-[3-[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]propylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[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]propylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The IUPAC name of 2-[3-[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]propylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide (CID 90075515) is 2-[3-[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]propylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide.
What is the SMILES notation for 2-[3-[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]propylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The canonical SMILES for 2-[3-[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]propylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide is Cc1nn(-c2ccc(C(N)=O)c(NCCCOCCOCCOCCOCCOCCCNc3cc(-n4nc(C)c5c4CC(C)(C)CC5=O)ccc3C(N)=O)c2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 2-[3-[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]propylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The InChIKey is FQWLIJORVZQVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H66N8O9/c1-31-43-39(27-47(3,4)29-41(43)57)55(53-31)33-9-11-35(45(49)59)37(25-33)51-13-7-15-61-17-19-63-21-23-65-24-22-64-20-18-62-16-8-14-52-38-26-34(10-12-36(38)46(50)60)56-40-28-48(5,6)30-42(58)44(40)32(2)54-56/h9-12,25-26,51-52H,7-8,13-24,27-30H2,1-6H3,(H2,49,59)(H2,50,60).
What are the key properties of 2-[3-[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]propylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
2-[3-[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]propylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide has a molecular weight of 899.10 g/mol, XLogP of 5.57, 26 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[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]propylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide is sourced from PubChem (CID 90075515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).