2-[5-[4-[[5-(2-methoxyethyl)-2,4,6-trioxo-1,3-diazinan-5-yl]oxy]phenoxy]indazol-1-yl]benzonitrile

C27H21N5O6 — CID 22349474

IUPAC2-[5-[4-[[5-(2-methoxyethyl)-2,4,6-trioxo-1,3-diazinan-5-yl]oxy]phenoxy]indazol-1-yl]benzonitrile
SMILESCOCCC1(Oc2ccc(Oc3ccc4c(cnn4-c4ccccc4C#N)c3)cc2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C27H21N5O6/c1-36-13-12-27(24(33)30-26(35)31-25(27)34)38-20-8-6-19(7-9-20)37-21-10-11-23-18(14-21)16-29-32(23)22-5-3-2-4-17(22)15-28/h2-11,14,16H,12-13H2,1H3,(H2,30,31,33,34,35)
InChIKeyONNXBHWLSIHGOM-UHFFFAOYSA-N
MW511.49 g/mol
LogP3.21
Rot. Bonds8

About 2-[5-[4-[[5-(2-methoxyethyl)-2,4,6-trioxo-1,3-diazinan-5-yl]oxy]phenoxy]indazol-1-yl]benzonitrile

2-[5-[4-[[5-(2-methoxyethyl)-2,4,6-trioxo-1,3-diazinan-5-yl]oxy]phenoxy]indazol-1-yl]benzonitrile (PubChem CID 22349474) has the molecular formula C27H21N5O6 and a molecular weight of 511.49 g/mol. Its IUPAC name is 2-[5-[4-[[5-(2-methoxyethyl)-2,4,6-trioxo-1,3-diazinan-5-yl]oxy]phenoxy]indazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[5-[4-[[5-(2-methoxyethyl)-2,4,6-trioxo-1,3-diazinan-5-yl]oxy]phenoxy]indazol-1-yl]benzonitrile
PubChem CID22349474
Molecular FormulaC27H21N5O6
Molecular Weight511.49 g/mol
Exact Mass511.15
IUPAC Name2-[5-[4-[[5-(2-methoxyethyl)-2,4,6-trioxo-1,3-diazinan-5-yl]oxy]phenoxy]indazol-1-yl]benzonitrile
SMILESCOCCC1(Oc2ccc(Oc3ccc4c(cnn4-c4ccccc4C#N)c3)cc2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C27H21N5O6/c1-36-13-12-27(24(33)30-26(35)31-25(27)34)38-20-8-6-19(7-9-20)37-21-10-11-23-18(14-21)16-29-32(23)22-5-3-2-4-17(22)15-28/h2-11,14,16H,12-13H2,1H3,(H2,30,31,33,34,35)
InChIKeyONNXBHWLSIHGOM-UHFFFAOYSA-N
XLogP3.21
TPSA144.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.49
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[[5-(2-methoxyethyl)-2,4,6-trioxo-1,3-diazinan-5-yl]oxy]phenoxy]indazol-1-yl]benzonitrile?
The IUPAC name of 2-[5-[4-[[5-(2-methoxyethyl)-2,4,6-trioxo-1,3-diazinan-5-yl]oxy]phenoxy]indazol-1-yl]benzonitrile (CID 22349474) is 2-[5-[4-[[5-(2-methoxyethyl)-2,4,6-trioxo-1,3-diazinan-5-yl]oxy]phenoxy]indazol-1-yl]benzonitrile.
What is the SMILES notation for 2-[5-[4-[[5-(2-methoxyethyl)-2,4,6-trioxo-1,3-diazinan-5-yl]oxy]phenoxy]indazol-1-yl]benzonitrile?
The canonical SMILES for 2-[5-[4-[[5-(2-methoxyethyl)-2,4,6-trioxo-1,3-diazinan-5-yl]oxy]phenoxy]indazol-1-yl]benzonitrile is COCCC1(Oc2ccc(Oc3ccc4c(cnn4-c4ccccc4C#N)c3)cc2)C(=O)NC(=O)NC1=O.
What is the InChIKey of 2-[5-[4-[[5-(2-methoxyethyl)-2,4,6-trioxo-1,3-diazinan-5-yl]oxy]phenoxy]indazol-1-yl]benzonitrile?
The InChIKey is ONNXBHWLSIHGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O6/c1-36-13-12-27(24(33)30-26(35)31-25(27)34)38-20-8-6-19(7-9-20)37-21-10-11-23-18(14-21)16-29-32(23)22-5-3-2-4-17(22)15-28/h2-11,14,16H,12-13H2,1H3,(H2,30,31,33,34,35).
What are the key properties of 2-[5-[4-[[5-(2-methoxyethyl)-2,4,6-trioxo-1,3-diazinan-5-yl]oxy]phenoxy]indazol-1-yl]benzonitrile?
2-[5-[4-[[5-(2-methoxyethyl)-2,4,6-trioxo-1,3-diazinan-5-yl]oxy]phenoxy]indazol-1-yl]benzonitrile has a molecular weight of 511.49 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[[5-(2-methoxyethyl)-2,4,6-trioxo-1,3-diazinan-5-yl]oxy]phenoxy]indazol-1-yl]benzonitrile is sourced from PubChem (CID 22349474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).