2-[3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-(4-ethylphenyl)acetamide

C20H24ClN5O2 — CID 172905222

IUPAC2-[3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-(4-ethylphenyl)acetamide
SMILESCCc1ccc(NC(=O)CN2C3CC2CN(c2cnn(C)c(=O)c2Cl)C3)cc1
InChIInChI=1S/C20H24ClN5O2/c1-3-13-4-6-14(7-5-13)23-18(27)12-26-15-8-16(26)11-25(10-15)17-9-22-24(2)20(28)19(17)21/h4-7,9,15-16H,3,8,10-12H2,1-2H3,(H,23,27)
InChIKeyLMAQWWSTYQTEHM-UHFFFAOYSA-N
MW401.90 g/mol
LogP1.90
Rot. Bonds5

About 2-[3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-(4-ethylphenyl)acetamide

2-[3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-(4-ethylphenyl)acetamide (PubChem CID 172905222) has the molecular formula C20H24ClN5O2 and a molecular weight of 401.90 g/mol. Its IUPAC name is 2-[3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-(4-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-(4-ethylphenyl)acetamide
PubChem CID172905222
Molecular FormulaC20H24ClN5O2
Molecular Weight401.90 g/mol
Exact Mass401.16
IUPAC Name2-[3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-(4-ethylphenyl)acetamide
SMILESCCc1ccc(NC(=O)CN2C3CC2CN(c2cnn(C)c(=O)c2Cl)C3)cc1
InChIInChI=1S/C20H24ClN5O2/c1-3-13-4-6-14(7-5-13)23-18(27)12-26-15-8-16(26)11-25(10-15)17-9-22-24(2)20(28)19(17)21/h4-7,9,15-16H,3,8,10-12H2,1-2H3,(H,23,27)
InChIKeyLMAQWWSTYQTEHM-UHFFFAOYSA-N
XLogP1.90
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.90
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-(4-ethylphenyl)acetamide?
The IUPAC name of 2-[3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-(4-ethylphenyl)acetamide (CID 172905222) is 2-[3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-(4-ethylphenyl)acetamide.
What is the SMILES notation for 2-[3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-(4-ethylphenyl)acetamide?
The canonical SMILES for 2-[3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-(4-ethylphenyl)acetamide is CCc1ccc(NC(=O)CN2C3CC2CN(c2cnn(C)c(=O)c2Cl)C3)cc1.
What is the InChIKey of 2-[3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-(4-ethylphenyl)acetamide?
The InChIKey is LMAQWWSTYQTEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O2/c1-3-13-4-6-14(7-5-13)23-18(27)12-26-15-8-16(26)11-25(10-15)17-9-22-24(2)20(28)19(17)21/h4-7,9,15-16H,3,8,10-12H2,1-2H3,(H,23,27).
What are the key properties of 2-[3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-(4-ethylphenyl)acetamide?
2-[3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-(4-ethylphenyl)acetamide has a molecular weight of 401.90 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-(4-ethylphenyl)acetamide is sourced from PubChem (CID 172905222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).