N-cyclooctyl-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide

C22H34N6O — CID 42655620

About N-cyclooctyl-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide

N-cyclooctyl-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide (PubChem CID 42655620) has the molecular formula C22H34N6O and a molecular weight of 398.56 g/mol. Its IUPAC name is N-cyclooctyl-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-cyclooctyl-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
• PubChem CID: 42655620
• Molecular Formula: C22H34N6O
• Molecular Weight: 398.56 g/mol
• Exact Mass: 398.28
• IUPAC Name: N-cyclooctyl-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
• SMILES: CC(C)c1nnc2ccc(N3CCCC(C(=O)NC4CCCCCCC4)C3)nn12
• InChI: InChI=1S/C22H34N6O/c1-16(2)21-25-24-19-12-13-20(26-28(19)21)27-14-8-9-17(15-27)22(29)23-18-10-6-4-3-5-7-11-18/h12-13,16-18H,3-11,14-15H2,1-2H3,(H,23,29)
• InChIKey: LTIRBUKWBLCPLR-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 75.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.56
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-cyclooctyl-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide?

The IUPAC name of N-cyclooctyl-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide (CID 42655620) is N-cyclooctyl-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide.

What is the SMILES notation for N-cyclooctyl-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide?

The canonical SMILES for N-cyclooctyl-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide is CC(C)c1nnc2ccc(N3CCCC(C(=O)NC4CCCCCCC4)C3)nn12.

What is the InChIKey of N-cyclooctyl-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide?

The InChIKey is LTIRBUKWBLCPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O/c1-16(2)21-25-24-19-12-13-20(26-28(19)21)27-14-8-9-17(15-27)22(29)23-18-10-6-4-3-5-7-11-18/h12-13,16-18H,3-11,14-15H2,1-2H3,(H,23,29).

What are the key properties of N-cyclooctyl-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide?

N-cyclooctyl-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide has a molecular weight of 398.56 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclooctyl-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide is sourced from PubChem (CID 42655620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).