N-[(8R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-2-(2-ethyl-4-oxo-7-propan-2-ylpyrazolo[3,4-d]pyridazin-5-yl)acetamide

C20H30N6O2 — CID 172556937

IUPACN-[(8R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-2-(2-ethyl-4-oxo-7-propan-2-ylpyrazolo[3,4-d]pyridazin-5-yl)acetamide
SMILESCCn1cc2c(=O)n(CC(=O)N[C@@H]3CCCN4CCC[C@@H]34)nc(C(C)C)c2n1
InChIInChI=1S/C20H30N6O2/c1-4-25-11-14-19(22-25)18(13(2)3)23-26(20(14)28)12-17(27)21-15-7-5-9-24-10-6-8-16(15)24/h11,13,15-16H,4-10,12H2,1-3H3,(H,21,27)/t15-,16+/m1/s1
InChIKeyQAIRZJXYIONWHI-CVEARBPZSA-N
MW386.50 g/mol
LogP1.48
Rot. Bonds5

About N-[(8R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-2-(2-ethyl-4-oxo-7-propan-2-ylpyrazolo[3,4-d]pyridazin-5-yl)acetamide

N-[(8R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-2-(2-ethyl-4-oxo-7-propan-2-ylpyrazolo[3,4-d]pyridazin-5-yl)acetamide (PubChem CID 172556937) has the molecular formula C20H30N6O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is N-[(8R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-2-(2-ethyl-4-oxo-7-propan-2-ylpyrazolo[3,4-d]pyridazin-5-yl)acetamide.

Molecular Properties

Compound NameN-[(8R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-2-(2-ethyl-4-oxo-7-propan-2-ylpyrazolo[3,4-d]pyridazin-5-yl)acetamide
PubChem CID172556937
Molecular FormulaC20H30N6O2
Molecular Weight386.50 g/mol
Exact Mass386.24
IUPAC NameN-[(8R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-2-(2-ethyl-4-oxo-7-propan-2-ylpyrazolo[3,4-d]pyridazin-5-yl)acetamide
SMILESCCn1cc2c(=O)n(CC(=O)N[C@@H]3CCCN4CCC[C@@H]34)nc(C(C)C)c2n1
InChIInChI=1S/C20H30N6O2/c1-4-25-11-14-19(22-25)18(13(2)3)23-26(20(14)28)12-17(27)21-15-7-5-9-24-10-6-8-16(15)24/h11,13,15-16H,4-10,12H2,1-3H3,(H,21,27)/t15-,16+/m1/s1
InChIKeyQAIRZJXYIONWHI-CVEARBPZSA-N
XLogP1.48
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(8R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-2-(2-ethyl-4-oxo-7-propan-2-ylpyrazolo[3,4-d]pyridazin-5-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(8R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-2-(2-ethyl-4-oxo-7-propan-2-ylpyrazolo[3,4-d]pyridazin-5-yl)acetamide?
The IUPAC name of N-[(8R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-2-(2-ethyl-4-oxo-7-propan-2-ylpyrazolo[3,4-d]pyridazin-5-yl)acetamide (CID 172556937) is N-[(8R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-2-(2-ethyl-4-oxo-7-propan-2-ylpyrazolo[3,4-d]pyridazin-5-yl)acetamide.
What is the SMILES notation for N-[(8R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-2-(2-ethyl-4-oxo-7-propan-2-ylpyrazolo[3,4-d]pyridazin-5-yl)acetamide?
The canonical SMILES for N-[(8R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-2-(2-ethyl-4-oxo-7-propan-2-ylpyrazolo[3,4-d]pyridazin-5-yl)acetamide is CCn1cc2c(=O)n(CC(=O)N[C@@H]3CCCN4CCC[C@@H]34)nc(C(C)C)c2n1.
What is the InChIKey of N-[(8R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-2-(2-ethyl-4-oxo-7-propan-2-ylpyrazolo[3,4-d]pyridazin-5-yl)acetamide?
The InChIKey is QAIRZJXYIONWHI-CVEARBPZSA-N. The full InChI is InChI=1S/C20H30N6O2/c1-4-25-11-14-19(22-25)18(13(2)3)23-26(20(14)28)12-17(27)21-15-7-5-9-24-10-6-8-16(15)24/h11,13,15-16H,4-10,12H2,1-3H3,(H,21,27)/t15-,16+/m1/s1.
What are the key properties of N-[(8R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-2-(2-ethyl-4-oxo-7-propan-2-ylpyrazolo[3,4-d]pyridazin-5-yl)acetamide?
N-[(8R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-2-(2-ethyl-4-oxo-7-propan-2-ylpyrazolo[3,4-d]pyridazin-5-yl)acetamide has a molecular weight of 386.50 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-2-(2-ethyl-4-oxo-7-propan-2-ylpyrazolo[3,4-d]pyridazin-5-yl)acetamide is sourced from PubChem (CID 172556937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).