tert-butyl N-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methyl]-N-methylcarbamate

C25H30N4O4 — CID 156886458

IUPACtert-butyl N-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methyl]-N-methylcarbamate
SMILESCN(Cc1ccc(CCOc2cc(-c3ccccc3O)nnc2N)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H30N4O4/c1-25(2,3)33-24(31)29(4)16-18-11-9-17(10-12-18)13-14-32-22-15-20(27-28-23(22)26)19-7-5-6-8-21(19)30/h5-12,15,30H,13-14,16H2,1-4H3,(H2,26,28)
InChIKeyFVSNBBRMCMQDHG-UHFFFAOYSA-N
MW450.54 g/mol
LogP4.42
Rot. Bonds7

About tert-butyl N-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methyl]-N-methylcarbamate

tert-butyl N-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methyl]-N-methylcarbamate (PubChem CID 156886458) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is tert-butyl N-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methyl]-N-methylcarbamate
PubChem CID156886458
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Nametert-butyl N-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methyl]-N-methylcarbamate
SMILESCN(Cc1ccc(CCOc2cc(-c3ccccc3O)nnc2N)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H30N4O4/c1-25(2,3)33-24(31)29(4)16-18-11-9-17(10-12-18)13-14-32-22-15-20(27-28-23(22)26)19-7-5-6-8-21(19)30/h5-12,15,30H,13-14,16H2,1-4H3,(H2,26,28)
InChIKeyFVSNBBRMCMQDHG-UHFFFAOYSA-N
XLogP4.42
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methyl]-N-methylcarbamate (CID 156886458) is tert-butyl N-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methyl]-N-methylcarbamate is CN(Cc1ccc(CCOc2cc(-c3ccccc3O)nnc2N)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methyl]-N-methylcarbamate?
The InChIKey is FVSNBBRMCMQDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-25(2,3)33-24(31)29(4)16-18-11-9-17(10-12-18)13-14-32-22-15-20(27-28-23(22)26)19-7-5-6-8-21(19)30/h5-12,15,30H,13-14,16H2,1-4H3,(H2,26,28).
What are the key properties of tert-butyl N-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methyl]-N-methylcarbamate?
tert-butyl N-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methyl]-N-methylcarbamate has a molecular weight of 450.54 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 156886458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).