(NE)-N-[4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]oxy-2,3-dihydroinden-1-ylidene]hydroxylamine

C22H22N4O5 — CID 24878669

IUPAC(NE)-N-[4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]oxy-2,3-dihydroinden-1-ylidene]hydroxylamine
SMILESCOc1cc(Nc2cncc(Oc3cccc4c3CC/C4=N\O)n2)cc(OC)c1OC
InChIInChI=1S/C22H22N4O5/c1-28-18-9-13(10-19(29-2)22(18)30-3)24-20-11-23-12-21(25-20)31-17-6-4-5-14-15(17)7-8-16(14)26-27/h4-6,9-12,27H,7-8H2,1-3H3,(H,24,25)/b26-16+
InChIKeyHTLSUTKZPJNYTH-WGOQTCKBSA-N
MW422.44 g/mol
LogP4.16
Rot. Bonds7

About (NE)-N-[4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]oxy-2,3-dihydroinden-1-ylidene]hydroxylamine

(NE)-N-[4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]oxy-2,3-dihydroinden-1-ylidene]hydroxylamine (PubChem CID 24878669) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is (NE)-N-[4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]oxy-2,3-dihydroinden-1-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]oxy-2,3-dihydroinden-1-ylidene]hydroxylamine
PubChem CID24878669
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Name(NE)-N-[4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]oxy-2,3-dihydroinden-1-ylidene]hydroxylamine
SMILESCOc1cc(Nc2cncc(Oc3cccc4c3CC/C4=N\O)n2)cc(OC)c1OC
InChIInChI=1S/C22H22N4O5/c1-28-18-9-13(10-19(29-2)22(18)30-3)24-20-11-23-12-21(25-20)31-17-6-4-5-14-15(17)7-8-16(14)26-27/h4-6,9-12,27H,7-8H2,1-3H3,(H,24,25)/b26-16+
InChIKeyHTLSUTKZPJNYTH-WGOQTCKBSA-N
XLogP4.16
TPSA107.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]oxy-2,3-dihydroinden-1-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]oxy-2,3-dihydroinden-1-ylidene]hydroxylamine (CID 24878669) is (NE)-N-[4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]oxy-2,3-dihydroinden-1-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]oxy-2,3-dihydroinden-1-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]oxy-2,3-dihydroinden-1-ylidene]hydroxylamine is COc1cc(Nc2cncc(Oc3cccc4c3CC/C4=N\O)n2)cc(OC)c1OC.
What is the InChIKey of (NE)-N-[4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]oxy-2,3-dihydroinden-1-ylidene]hydroxylamine?
The InChIKey is HTLSUTKZPJNYTH-WGOQTCKBSA-N. The full InChI is InChI=1S/C22H22N4O5/c1-28-18-9-13(10-19(29-2)22(18)30-3)24-20-11-23-12-21(25-20)31-17-6-4-5-14-15(17)7-8-16(14)26-27/h4-6,9-12,27H,7-8H2,1-3H3,(H,24,25)/b26-16+.
What are the key properties of (NE)-N-[4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]oxy-2,3-dihydroinden-1-ylidene]hydroxylamine?
(NE)-N-[4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]oxy-2,3-dihydroinden-1-ylidene]hydroxylamine has a molecular weight of 422.44 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]oxy-2,3-dihydroinden-1-ylidene]hydroxylamine is sourced from PubChem (CID 24878669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).