6-[(1-nitroso-2,3-dihydro-1H-inden-4-yl)oxy]-N-(3,4,5-trimethoxyphenyl)pyrazin-2-amine

C22H22N4O5 — CID 90768082

IUPAC6-[(1-nitroso-2,3-dihydro-1H-inden-4-yl)oxy]-N-(3,4,5-trimethoxyphenyl)pyrazin-2-amine
SMILESCOc1cc(Nc2cncc(Oc3cccc4c3CCC4N=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/h4-6,9-12,16H,7-8H2,1-3H3,(H,24,25)
InChIKeyDHWMHOBCXIDJSM-UHFFFAOYSA-N
MW422.44 g/mol
LogP4.79
Rot. Bonds8

About 6-[(1-nitroso-2,3-dihydro-1H-inden-4-yl)oxy]-N-(3,4,5-trimethoxyphenyl)pyrazin-2-amine

6-[(1-nitroso-2,3-dihydro-1H-inden-4-yl)oxy]-N-(3,4,5-trimethoxyphenyl)pyrazin-2-amine (PubChem CID 90768082) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is 6-[(1-nitroso-2,3-dihydro-1H-inden-4-yl)oxy]-N-(3,4,5-trimethoxyphenyl)pyrazin-2-amine.

Molecular Properties

Compound Name6-[(1-nitroso-2,3-dihydro-1H-inden-4-yl)oxy]-N-(3,4,5-trimethoxyphenyl)pyrazin-2-amine
PubChem CID90768082
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Name6-[(1-nitroso-2,3-dihydro-1H-inden-4-yl)oxy]-N-(3,4,5-trimethoxyphenyl)pyrazin-2-amine
SMILESCOc1cc(Nc2cncc(Oc3cccc4c3CCC4N=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/h4-6,9-12,16H,7-8H2,1-3H3,(H,24,25)
InChIKeyDHWMHOBCXIDJSM-UHFFFAOYSA-N
XLogP4.79
TPSA104.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[(1-nitroso-2,3-dihydro-1H-inden-4-yl)oxy]-N-(3,4,5-trimethoxyphenyl)pyrazin-2-amine?
The IUPAC name of 6-[(1-nitroso-2,3-dihydro-1H-inden-4-yl)oxy]-N-(3,4,5-trimethoxyphenyl)pyrazin-2-amine (CID 90768082) is 6-[(1-nitroso-2,3-dihydro-1H-inden-4-yl)oxy]-N-(3,4,5-trimethoxyphenyl)pyrazin-2-amine.
What is the SMILES notation for 6-[(1-nitroso-2,3-dihydro-1H-inden-4-yl)oxy]-N-(3,4,5-trimethoxyphenyl)pyrazin-2-amine?
The canonical SMILES for 6-[(1-nitroso-2,3-dihydro-1H-inden-4-yl)oxy]-N-(3,4,5-trimethoxyphenyl)pyrazin-2-amine is COc1cc(Nc2cncc(Oc3cccc4c3CCC4N=O)n2)cc(OC)c1OC.
What is the InChIKey of 6-[(1-nitroso-2,3-dihydro-1H-inden-4-yl)oxy]-N-(3,4,5-trimethoxyphenyl)pyrazin-2-amine?
The InChIKey is DHWMHOBCXIDJSM-UHFFFAOYSA-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/h4-6,9-12,16H,7-8H2,1-3H3,(H,24,25).
What are the key properties of 6-[(1-nitroso-2,3-dihydro-1H-inden-4-yl)oxy]-N-(3,4,5-trimethoxyphenyl)pyrazin-2-amine?
6-[(1-nitroso-2,3-dihydro-1H-inden-4-yl)oxy]-N-(3,4,5-trimethoxyphenyl)pyrazin-2-amine has a molecular weight of 422.44 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-nitroso-2,3-dihydro-1H-inden-4-yl)oxy]-N-(3,4,5-trimethoxyphenyl)pyrazin-2-amine is sourced from PubChem (CID 90768082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).