1-[2-[2-[2-[6-[2-[2-[2-[8-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]non-8-yn-4-one

C48H70N6O12 — CID 160890789

IUPAC1-[2-[2-[2-[6-[2-[2-[2-[8-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]non-8-yn-4-one
SMILESC#CCCCC(=O)CCCOCCOCCOCCOCCC(=O)CCCOCCOCCOCCOCCC(=O)CCCCCn1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21
InChIInChI=1S/C48H70N6O12/c1-2-3-5-10-39(55)12-8-19-59-23-27-63-31-34-66-30-26-62-22-17-41(57)13-9-20-60-24-28-64-32-33-65-29-25-61-21-16-40(56)11-6-4-7-18-54-48-45(47(49)50-37-51-48)46(53-54)44-36-38-35-42(58)14-15-43(38)52-44/h1,14-15,35-37,52,58H,3-13,16-34H2,(H2,49,50,51)
InChIKeySOFYDUKIJTWANG-UHFFFAOYSA-N
MW923.12 g/mol
LogP5.81
Rot. Bonds42

About 1-[2-[2-[2-[6-[2-[2-[2-[8-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]non-8-yn-4-one

1-[2-[2-[2-[6-[2-[2-[2-[8-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]non-8-yn-4-one (PubChem CID 160890789) has the molecular formula C48H70N6O12 and a molecular weight of 923.12 g/mol. Its IUPAC name is 1-[2-[2-[2-[6-[2-[2-[2-[8-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]non-8-yn-4-one.

Molecular Properties

Compound Name1-[2-[2-[2-[6-[2-[2-[2-[8-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]non-8-yn-4-one
PubChem CID160890789
Molecular FormulaC48H70N6O12
Molecular Weight923.12 g/mol
Exact Mass922.51
IUPAC Name1-[2-[2-[2-[6-[2-[2-[2-[8-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]non-8-yn-4-one
SMILESC#CCCCC(=O)CCCOCCOCCOCCOCCC(=O)CCCOCCOCCOCCOCCC(=O)CCCCCn1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21
InChIInChI=1S/C48H70N6O12/c1-2-3-5-10-39(55)12-8-19-59-23-27-63-31-34-66-30-26-62-22-17-41(57)13-9-20-60-24-28-64-32-33-65-29-25-61-21-16-40(56)11-6-4-7-18-54-48-45(47(49)50-37-51-48)46(53-54)44-36-38-35-42(58)14-15-43(38)52-44/h1,14-15,35-37,52,58H,3-13,16-34H2,(H2,49,50,51)
InChIKeySOFYDUKIJTWANG-UHFFFAOYSA-N
XLogP5.81
TPSA230.69 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds42
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500923.12
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 1-[2-[2-[2-[6-[2-[2-[2-[8-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]non-8-yn-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[6-[2-[2-[2-[8-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]non-8-yn-4-one?
The IUPAC name of 1-[2-[2-[2-[6-[2-[2-[2-[8-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]non-8-yn-4-one (CID 160890789) is 1-[2-[2-[2-[6-[2-[2-[2-[8-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]non-8-yn-4-one.
What is the SMILES notation for 1-[2-[2-[2-[6-[2-[2-[2-[8-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]non-8-yn-4-one?
The canonical SMILES for 1-[2-[2-[2-[6-[2-[2-[2-[8-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]non-8-yn-4-one is C#CCCCC(=O)CCCOCCOCCOCCOCCC(=O)CCCOCCOCCOCCOCCC(=O)CCCCCn1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21.
What is the InChIKey of 1-[2-[2-[2-[6-[2-[2-[2-[8-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]non-8-yn-4-one?
The InChIKey is SOFYDUKIJTWANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H70N6O12/c1-2-3-5-10-39(55)12-8-19-59-23-27-63-31-34-66-30-26-62-22-17-41(57)13-9-20-60-24-28-64-32-33-65-29-25-61-21-16-40(56)11-6-4-7-18-54-48-45(47(49)50-37-51-48)46(53-54)44-36-38-35-42(58)14-15-43(38)52-44/h1,14-15,35-37,52,58H,3-13,16-34H2,(H2,49,50,51).
What are the key properties of 1-[2-[2-[2-[6-[2-[2-[2-[8-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]non-8-yn-4-one?
1-[2-[2-[2-[6-[2-[2-[2-[8-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]non-8-yn-4-one has a molecular weight of 923.12 g/mol, XLogP of 5.81, 42 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-[6-[2-[2-[2-[8-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]non-8-yn-4-one is sourced from PubChem (CID 160890789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).