5-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-3,4-dimethyl-1H-pyridazin-6-one

C15H21N3O2 — CID 99818989

IUPAC5-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-3,4-dimethyl-1H-pyridazin-6-one
SMILESCc1n[nH]c(=O)c(C(=O)N2C[C@@H]3CCCC[C@H]3C2)c1C
InChIInChI=1S/C15H21N3O2/c1-9-10(2)16-17-14(19)13(9)15(20)18-7-11-5-3-4-6-12(11)8-18/h11-12H,3-8H2,1-2H3,(H,17,19)/t11-,12-/m0/s1
InChIKeyYAGIPHFTBKDARR-RYUDHWBXSA-N
MW275.35 g/mol
LogP1.65
Rot. Bonds1

About 5-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-3,4-dimethyl-1H-pyridazin-6-one

5-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-3,4-dimethyl-1H-pyridazin-6-one (PubChem CID 99818989) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 5-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-3,4-dimethyl-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-3,4-dimethyl-1H-pyridazin-6-one
PubChem CID99818989
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name5-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-3,4-dimethyl-1H-pyridazin-6-one
SMILESCc1n[nH]c(=O)c(C(=O)N2C[C@@H]3CCCC[C@H]3C2)c1C
InChIInChI=1S/C15H21N3O2/c1-9-10(2)16-17-14(19)13(9)15(20)18-7-11-5-3-4-6-12(11)8-18/h11-12H,3-8H2,1-2H3,(H,17,19)/t11-,12-/m0/s1
InChIKeyYAGIPHFTBKDARR-RYUDHWBXSA-N
XLogP1.65
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-3,4-dimethyl-1H-pyridazin-6-one 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

5-(4-hydroxy-3-methylpiperidine-1-carbonyl)-3,4-dimethyl-1H-pyridazin-6-one
CID 114679803
3,4-dimethyl-5-(3-phenylpyrrolidine-1-carbonyl)-1H-pyridazin-6-one
CID 154857691
5-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]-3,4-dimethyl-1H-pyridazin-6-one
CID 115775106
methyl 1-(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)piperidine-4-carboxylate
CID 43431338
methyl 1-(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)piperidine-2-carboxylate
CID 115535693
5-[4-(2-hydroxyethoxy)piperidine-1-carbonyl]-3,4-dimethyl-1H-pyridazin-6-one
CID 82016344
5-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidine-1-carbonyl]-3,4-dimethyl-1H-pyridazin-6-one
CID 167911206
3,4-dimethyl-5-[4-[[methyl(propan-2-yl)amino]methyl]piperidine-1-carbonyl]-1H-pyridazin-6-one
CID 56820100
methyl 1-(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)pyrrolidine-2-carboxylate
CID 43623810
5-(2,2-dimethylthiomorpholine-4-carbonyl)-3,4-dimethyl-1H-pyridazin-6-one
CID 75424859
1-(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)-2-methylpiperidine-4-carboxylic acid
CID 106741888
5-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazine-1-carbonyl]-3,4-dimethyl-1H-pyridazin-6-one
CID 95766439

Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-3,4-dimethyl-1H-pyridazin-6-one?
The IUPAC name of 5-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-3,4-dimethyl-1H-pyridazin-6-one (CID 99818989) is 5-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-3,4-dimethyl-1H-pyridazin-6-one.
What is the SMILES notation for 5-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-3,4-dimethyl-1H-pyridazin-6-one?
The canonical SMILES for 5-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-3,4-dimethyl-1H-pyridazin-6-one is Cc1n[nH]c(=O)c(C(=O)N2C[C@@H]3CCCC[C@H]3C2)c1C.
What is the InChIKey of 5-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-3,4-dimethyl-1H-pyridazin-6-one?
The InChIKey is YAGIPHFTBKDARR-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-9-10(2)16-17-14(19)13(9)15(20)18-7-11-5-3-4-6-12(11)8-18/h11-12H,3-8H2,1-2H3,(H,17,19)/t11-,12-/m0/s1.
What are the key properties of 5-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-3,4-dimethyl-1H-pyridazin-6-one?
5-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-3,4-dimethyl-1H-pyridazin-6-one has a molecular weight of 275.35 g/mol, XLogP of 1.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-3,4-dimethyl-1H-pyridazin-6-one is sourced from PubChem (CID 99818989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).