3-methylbutyl 4-acetyl-1-ethyl-6-oxo-5-(pyridin-3-ylamino)pyridazine-3-carboxylate;propan-2-yl 4-acetyl-1-ethyl-5-(isoquinolin-4-ylamino)-6-oxopyridazine-3-carboxylate

C40H46N8O8 — CID 158182800

IUPAC3-methylbutyl 4-acetyl-1-ethyl-6-oxo-5-(pyridin-3-ylamino)pyridazine-3-carboxylate;propan-2-yl 4-acetyl-1-ethyl-5-(isoquinolin-4-ylamino)-6-oxopyridazine-3-carboxylate
SMILESCCn1nc(C(=O)OC(C)C)c(C(C)=O)c(Nc2cncc3ccccc23)c1=O.CCn1nc(C(=O)OCCC(C)C)c(C(C)=O)c(Nc2cccnc2)c1=O
InChIInChI=1S/C21H22N4O4.C19H24N4O4/c1-5-25-20(27)18(17(13(4)26)19(24-25)21(28)29-12(2)3)23-16-11-22-10-14-8-6-7-9-15(14)16;1-5-23-18(25)16(21-14-7-6-9-20-11-14)15(13(4)24)17(22-23)19(26)27-10-8-12(2)3/h6-12,23H,5H2,1-4H3;6-7,9,11-12,21H,5,8,10H2,1-4H3
InChIKeyFYUKSEVMABUWNC-UHFFFAOYSA-N
MW766.86 g/mol
LogP6.13
Rot. Bonds14

About 3-methylbutyl 4-acetyl-1-ethyl-6-oxo-5-(pyridin-3-ylamino)pyridazine-3-carboxylate;propan-2-yl 4-acetyl-1-ethyl-5-(isoquinolin-4-ylamino)-6-oxopyridazine-3-carboxylate

3-methylbutyl 4-acetyl-1-ethyl-6-oxo-5-(pyridin-3-ylamino)pyridazine-3-carboxylate;propan-2-yl 4-acetyl-1-ethyl-5-(isoquinolin-4-ylamino)-6-oxopyridazine-3-carboxylate (PubChem CID 158182800) has the molecular formula C40H46N8O8 and a molecular weight of 766.86 g/mol. Its IUPAC name is 3-methylbutyl 4-acetyl-1-ethyl-6-oxo-5-(pyridin-3-ylamino)pyridazine-3-carboxylate;propan-2-yl 4-acetyl-1-ethyl-5-(isoquinolin-4-ylamino)-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Name3-methylbutyl 4-acetyl-1-ethyl-6-oxo-5-(pyridin-3-ylamino)pyridazine-3-carboxylate;propan-2-yl 4-acetyl-1-ethyl-5-(isoquinolin-4-ylamino)-6-oxopyridazine-3-carboxylate
PubChem CID158182800
Molecular FormulaC40H46N8O8
Molecular Weight766.86 g/mol
Exact Mass766.34
IUPAC Name3-methylbutyl 4-acetyl-1-ethyl-6-oxo-5-(pyridin-3-ylamino)pyridazine-3-carboxylate;propan-2-yl 4-acetyl-1-ethyl-5-(isoquinolin-4-ylamino)-6-oxopyridazine-3-carboxylate
SMILESCCn1nc(C(=O)OC(C)C)c(C(C)=O)c(Nc2cncc3ccccc23)c1=O.CCn1nc(C(=O)OCCC(C)C)c(C(C)=O)c(Nc2cccnc2)c1=O
InChIInChI=1S/C21H22N4O4.C19H24N4O4/c1-5-25-20(27)18(17(13(4)26)19(24-25)21(28)29-12(2)3)23-16-11-22-10-14-8-6-7-9-15(14)16;1-5-23-18(25)16(21-14-7-6-9-20-11-14)15(13(4)24)17(22-23)19(26)27-10-8-12(2)3/h6-12,23H,5H2,1-4H3;6-7,9,11-12,21H,5,8,10H2,1-4H3
InChIKeyFYUKSEVMABUWNC-UHFFFAOYSA-N
XLogP6.13
TPSA206.36 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.86
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze 3-methylbutyl 4-acetyl-1-ethyl-6-oxo-5-(pyridin-3-ylamino)pyridazine-3-carboxylate;propan-2-yl 4-acetyl-1-ethyl-5-(isoquinolin-4-ylamino)-6-oxopyridazine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 4-acetyl-1-ethyl-6-oxo-5-(pyridin-3-ylamino)pyridazine-3-carboxylate;propan-2-yl 4-acetyl-1-ethyl-5-(isoquinolin-4-ylamino)-6-oxopyridazine-3-carboxylate?
The IUPAC name of 3-methylbutyl 4-acetyl-1-ethyl-6-oxo-5-(pyridin-3-ylamino)pyridazine-3-carboxylate;propan-2-yl 4-acetyl-1-ethyl-5-(isoquinolin-4-ylamino)-6-oxopyridazine-3-carboxylate (CID 158182800) is 3-methylbutyl 4-acetyl-1-ethyl-6-oxo-5-(pyridin-3-ylamino)pyridazine-3-carboxylate;propan-2-yl 4-acetyl-1-ethyl-5-(isoquinolin-4-ylamino)-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for 3-methylbutyl 4-acetyl-1-ethyl-6-oxo-5-(pyridin-3-ylamino)pyridazine-3-carboxylate;propan-2-yl 4-acetyl-1-ethyl-5-(isoquinolin-4-ylamino)-6-oxopyridazine-3-carboxylate?
The canonical SMILES for 3-methylbutyl 4-acetyl-1-ethyl-6-oxo-5-(pyridin-3-ylamino)pyridazine-3-carboxylate;propan-2-yl 4-acetyl-1-ethyl-5-(isoquinolin-4-ylamino)-6-oxopyridazine-3-carboxylate is CCn1nc(C(=O)OC(C)C)c(C(C)=O)c(Nc2cncc3ccccc23)c1=O.CCn1nc(C(=O)OCCC(C)C)c(C(C)=O)c(Nc2cccnc2)c1=O.
What is the InChIKey of 3-methylbutyl 4-acetyl-1-ethyl-6-oxo-5-(pyridin-3-ylamino)pyridazine-3-carboxylate;propan-2-yl 4-acetyl-1-ethyl-5-(isoquinolin-4-ylamino)-6-oxopyridazine-3-carboxylate?
The InChIKey is FYUKSEVMABUWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4.C19H24N4O4/c1-5-25-20(27)18(17(13(4)26)19(24-25)21(28)29-12(2)3)23-16-11-22-10-14-8-6-7-9-15(14)16;1-5-23-18(25)16(21-14-7-6-9-20-11-14)15(13(4)24)17(22-23)19(26)27-10-8-12(2)3/h6-12,23H,5H2,1-4H3;6-7,9,11-12,21H,5,8,10H2,1-4H3.
What are the key properties of 3-methylbutyl 4-acetyl-1-ethyl-6-oxo-5-(pyridin-3-ylamino)pyridazine-3-carboxylate;propan-2-yl 4-acetyl-1-ethyl-5-(isoquinolin-4-ylamino)-6-oxopyridazine-3-carboxylate?
3-methylbutyl 4-acetyl-1-ethyl-6-oxo-5-(pyridin-3-ylamino)pyridazine-3-carboxylate;propan-2-yl 4-acetyl-1-ethyl-5-(isoquinolin-4-ylamino)-6-oxopyridazine-3-carboxylate has a molecular weight of 766.86 g/mol, XLogP of 6.13, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 4-acetyl-1-ethyl-6-oxo-5-(pyridin-3-ylamino)pyridazine-3-carboxylate;propan-2-yl 4-acetyl-1-ethyl-5-(isoquinolin-4-ylamino)-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 158182800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).