2-[(3S)-3-aminopiperidin-1-yl]-3-benzyl-5,6-dimethylimidazo[4,5-d]pyridazine-4,7-dione;dihydrochloride

C19H26Cl2N6O2 — CID 11339674

IUPAC2-[(3S)-3-aminopiperidin-1-yl]-3-benzyl-5,6-dimethylimidazo[4,5-d]pyridazine-4,7-dione;dihydrochloride
SMILESCl.Cl.Cn1c(=O)c2nc(N3CCC[C@H](N)C3)n(Cc3ccccc3)c2c(=O)n1C
InChIInChI=1S/C19H24N6O2.2ClH/c1-22-17(26)15-16(18(27)23(22)2)25(11-13-7-4-3-5-8-13)19(21-15)24-10-6-9-14(20)12-24;;/h3-5,7-8,14H,6,9-12,20H2,1-2H3;2*1H/t14-;;/m0../s1
InChIKeyCRGABMOUDHQTGQ-UTLKBRERSA-N
MW441.36 g/mol
LogP1.25
Rot. Bonds3

About 2-[(3S)-3-aminopiperidin-1-yl]-3-benzyl-5,6-dimethylimidazo[4,5-d]pyridazine-4,7-dione;dihydrochloride

2-[(3S)-3-aminopiperidin-1-yl]-3-benzyl-5,6-dimethylimidazo[4,5-d]pyridazine-4,7-dione;dihydrochloride (PubChem CID 11339674) has the molecular formula C19H26Cl2N6O2 and a molecular weight of 441.36 g/mol. Its IUPAC name is 2-[(3S)-3-aminopiperidin-1-yl]-3-benzyl-5,6-dimethylimidazo[4,5-d]pyridazine-4,7-dione;dihydrochloride.

Molecular Properties

Compound Name2-[(3S)-3-aminopiperidin-1-yl]-3-benzyl-5,6-dimethylimidazo[4,5-d]pyridazine-4,7-dione;dihydrochloride
PubChem CID11339674
Molecular FormulaC19H26Cl2N6O2
Molecular Weight441.36 g/mol
Exact Mass440.15
IUPAC Name2-[(3S)-3-aminopiperidin-1-yl]-3-benzyl-5,6-dimethylimidazo[4,5-d]pyridazine-4,7-dione;dihydrochloride
SMILESCl.Cl.Cn1c(=O)c2nc(N3CCC[C@H](N)C3)n(Cc3ccccc3)c2c(=O)n1C
InChIInChI=1S/C19H24N6O2.2ClH/c1-22-17(26)15-16(18(27)23(22)2)25(11-13-7-4-3-5-8-13)19(21-15)24-10-6-9-14(20)12-24;;/h3-5,7-8,14H,6,9-12,20H2,1-2H3;2*1H/t14-;;/m0../s1
InChIKeyCRGABMOUDHQTGQ-UTLKBRERSA-N
XLogP1.25
TPSA91.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.36
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(3S)-3-aminopiperidin-1-yl]-3-benzyl-5,6-dimethylimidazo[4,5-d]pyridazine-4,7-dione;dihydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-2-methylsulfanylpurin-6-one;hydrochloride
CID 68858797
2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-5-yl]methyl]benzonitrile
CID 71056101
2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-6-methyl-5-(quinolin-2-ylmethyl)imidazo[4,5-d]pyridazine-4,7-dione
CID 70333425
2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[(2-fluorophenyl)methyl]-6-methylimidazo[4,5-d]pyridazine-4,7-dione
CID 59747821
2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-6-methyl-5-(naphthalen-1-ylmethyl)imidazo[4,5-d]pyridazine-4,7-dione
CID 11442459
6-[[2-(3-aminopiperidin-1-yl)-3-ethyl-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-5-yl]methyl]pyridine-2-carbonitrile
CID 71056108
2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-6-methyl-5-[(4-phenylpyrimidin-2-yl)methyl]imidazo[4,5-d]pyridazine-4,7-dione
CID 23582669
6-[[2-(3-aminopiperidin-1-yl)-3-[(2-cyanophenyl)methyl]-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-5-yl]methyl]pyridine-2-carbonitrile
CID 59747827
8-(3-aminopiperidin-1-yl)-7-benzyl-2-(benzylamino)-1-pentylpurin-6-one
CID 68861440
8-(3-aminopiperidin-1-yl)-7-benzyl-1-(4-methylpentyl)-2-(2-phenylethyl)purin-6-one
CID 68860579
8-(3-aminopiperidin-1-yl)-7-benzyl-2-hex-5-enyl-1-methylpurin-6-one
CID 68859461
6-[[3-[(2-aminophenyl)methyl]-2-(3-aminopiperidin-1-yl)-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-5-yl]methyl]pyridine-2-carbonitrile
CID 89232027

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-3-benzyl-5,6-dimethylimidazo[4,5-d]pyridazine-4,7-dione;dihydrochloride?
The IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-3-benzyl-5,6-dimethylimidazo[4,5-d]pyridazine-4,7-dione;dihydrochloride (CID 11339674) is 2-[(3S)-3-aminopiperidin-1-yl]-3-benzyl-5,6-dimethylimidazo[4,5-d]pyridazine-4,7-dione;dihydrochloride.
What is the SMILES notation for 2-[(3S)-3-aminopiperidin-1-yl]-3-benzyl-5,6-dimethylimidazo[4,5-d]pyridazine-4,7-dione;dihydrochloride?
The canonical SMILES for 2-[(3S)-3-aminopiperidin-1-yl]-3-benzyl-5,6-dimethylimidazo[4,5-d]pyridazine-4,7-dione;dihydrochloride is Cl.Cl.Cn1c(=O)c2nc(N3CCC[C@H](N)C3)n(Cc3ccccc3)c2c(=O)n1C.
What is the InChIKey of 2-[(3S)-3-aminopiperidin-1-yl]-3-benzyl-5,6-dimethylimidazo[4,5-d]pyridazine-4,7-dione;dihydrochloride?
The InChIKey is CRGABMOUDHQTGQ-UTLKBRERSA-N. The full InChI is InChI=1S/C19H24N6O2.2ClH/c1-22-17(26)15-16(18(27)23(22)2)25(11-13-7-4-3-5-8-13)19(21-15)24-10-6-9-14(20)12-24;;/h3-5,7-8,14H,6,9-12,20H2,1-2H3;2*1H/t14-;;/m0../s1.
What are the key properties of 2-[(3S)-3-aminopiperidin-1-yl]-3-benzyl-5,6-dimethylimidazo[4,5-d]pyridazine-4,7-dione;dihydrochloride?
2-[(3S)-3-aminopiperidin-1-yl]-3-benzyl-5,6-dimethylimidazo[4,5-d]pyridazine-4,7-dione;dihydrochloride has a molecular weight of 441.36 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-aminopiperidin-1-yl]-3-benzyl-5,6-dimethylimidazo[4,5-d]pyridazine-4,7-dione;dihydrochloride is sourced from PubChem (CID 11339674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).