azepan-1-yl-[1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]methanone

C25H31ClN6O — CID 20920404

IUPACazepan-1-yl-[1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]methanone
SMILESCc1nnc(N2CCC(C(=O)N3CCCCCC3)CC2)c2nn(-c3ccc(Cl)cc3)c(C)c12
InChIInChI=1S/C25H31ClN6O/c1-17-22-18(2)32(21-9-7-20(26)8-10-21)29-23(22)24(28-27-17)30-15-11-19(12-16-30)25(33)31-13-5-3-4-6-14-31/h7-10,19H,3-6,11-16H2,1-2H3
InChIKeyFBARLKUTELCZLW-UHFFFAOYSA-N
MW467.02 g/mol
LogP4.70
Rot. Bonds3

About azepan-1-yl-[1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]methanone

azepan-1-yl-[1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]methanone (PubChem CID 20920404) has the molecular formula C25H31ClN6O and a molecular weight of 467.02 g/mol. Its IUPAC name is azepan-1-yl-[1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]methanone
PubChem CID20920404
Molecular FormulaC25H31ClN6O
Molecular Weight467.02 g/mol
Exact Mass466.22
IUPAC Nameazepan-1-yl-[1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]methanone
SMILESCc1nnc(N2CCC(C(=O)N3CCCCCC3)CC2)c2nn(-c3ccc(Cl)cc3)c(C)c12
InChIInChI=1S/C25H31ClN6O/c1-17-22-18(2)32(21-9-7-20(26)8-10-21)29-23(22)24(28-27-17)30-15-11-19(12-16-30)25(33)31-13-5-3-4-6-14-31/h7-10,19H,3-6,11-16H2,1-2H3
InChIKeyFBARLKUTELCZLW-UHFFFAOYSA-N
XLogP4.70
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.02
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze azepan-1-yl-[1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]methanone?
The IUPAC name of azepan-1-yl-[1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]methanone (CID 20920404) is azepan-1-yl-[1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]methanone is Cc1nnc(N2CCC(C(=O)N3CCCCCC3)CC2)c2nn(-c3ccc(Cl)cc3)c(C)c12.
What is the InChIKey of azepan-1-yl-[1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]methanone?
The InChIKey is FBARLKUTELCZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN6O/c1-17-22-18(2)32(21-9-7-20(26)8-10-21)29-23(22)24(28-27-17)30-15-11-19(12-16-30)25(33)31-13-5-3-4-6-14-31/h7-10,19H,3-6,11-16H2,1-2H3.
What are the key properties of azepan-1-yl-[1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]methanone?
azepan-1-yl-[1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]methanone has a molecular weight of 467.02 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]methanone is sourced from PubChem (CID 20920404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).