diethyl 2-methyl-5-[[6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridazin-3-yl]amino]furan-3,4-dicarboxylate

C25H27N3O5 — CID 108776192

IUPACdiethyl 2-methyl-5-[[6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridazin-3-yl]amino]furan-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C)oc(Nc2ccc(-c3ccc4c(c3)CCCC4)nn2)c1C(=O)OCC
InChIInChI=1S/C25H27N3O5/c1-4-31-24(29)21-15(3)33-23(22(21)25(30)32-5-2)26-20-13-12-19(27-28-20)18-11-10-16-8-6-7-9-17(16)14-18/h10-14H,4-9H2,1-3H3,(H,26,28)
InChIKeyWEASHJMSEPOCSO-UHFFFAOYSA-N
MW449.51 g/mol
LogP5.02
Rot. Bonds7

About diethyl 2-methyl-5-[[6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridazin-3-yl]amino]furan-3,4-dicarboxylate

diethyl 2-methyl-5-[[6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridazin-3-yl]amino]furan-3,4-dicarboxylate (PubChem CID 108776192) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is diethyl 2-methyl-5-[[6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridazin-3-yl]amino]furan-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-methyl-5-[[6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridazin-3-yl]amino]furan-3,4-dicarboxylate
PubChem CID108776192
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Namediethyl 2-methyl-5-[[6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridazin-3-yl]amino]furan-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C)oc(Nc2ccc(-c3ccc4c(c3)CCCC4)nn2)c1C(=O)OCC
InChIInChI=1S/C25H27N3O5/c1-4-31-24(29)21-15(3)33-23(22(21)25(30)32-5-2)26-20-13-12-19(27-28-20)18-11-10-16-8-6-7-9-17(16)14-18/h10-14H,4-9H2,1-3H3,(H,26,28)
InChIKeyWEASHJMSEPOCSO-UHFFFAOYSA-N
XLogP5.02
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-5-[[6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridazin-3-yl]amino]furan-3,4-dicarboxylate?
The IUPAC name of diethyl 2-methyl-5-[[6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridazin-3-yl]amino]furan-3,4-dicarboxylate (CID 108776192) is diethyl 2-methyl-5-[[6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridazin-3-yl]amino]furan-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2-methyl-5-[[6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridazin-3-yl]amino]furan-3,4-dicarboxylate?
The canonical SMILES for diethyl 2-methyl-5-[[6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridazin-3-yl]amino]furan-3,4-dicarboxylate is CCOC(=O)c1c(C)oc(Nc2ccc(-c3ccc4c(c3)CCCC4)nn2)c1C(=O)OCC.
What is the InChIKey of diethyl 2-methyl-5-[[6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridazin-3-yl]amino]furan-3,4-dicarboxylate?
The InChIKey is WEASHJMSEPOCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-4-31-24(29)21-15(3)33-23(22(21)25(30)32-5-2)26-20-13-12-19(27-28-20)18-11-10-16-8-6-7-9-17(16)14-18/h10-14H,4-9H2,1-3H3,(H,26,28).
What are the key properties of diethyl 2-methyl-5-[[6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridazin-3-yl]amino]furan-3,4-dicarboxylate?
diethyl 2-methyl-5-[[6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridazin-3-yl]amino]furan-3,4-dicarboxylate has a molecular weight of 449.51 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-5-[[6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridazin-3-yl]amino]furan-3,4-dicarboxylate is sourced from PubChem (CID 108776192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).