5-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazine-1-carbonyl]-3,4-dimethyl-1H-pyridazin-6-one

C17H28N4O3 — CID 95766439

IUPAC5-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazine-1-carbonyl]-3,4-dimethyl-1H-pyridazin-6-one
SMILESCc1n[nH]c(=O)c(C(=O)N2CCN(C[C@@H](O)C(C)(C)C)CC2)c1C
InChIInChI=1S/C17H28N4O3/c1-11-12(2)18-19-15(23)14(11)16(24)21-8-6-20(7-9-21)10-13(22)17(3,4)5/h13,22H,6-10H2,1-5H3,(H,19,23)/t13-/m1/s1
InChIKeyULZRCIBKNAURRT-CYBMUJFWSA-N
MW336.44 g/mol
LogP0.55
Rot. Bonds3

About 5-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazine-1-carbonyl]-3,4-dimethyl-1H-pyridazin-6-one

5-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazine-1-carbonyl]-3,4-dimethyl-1H-pyridazin-6-one (PubChem CID 95766439) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is 5-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazine-1-carbonyl]-3,4-dimethyl-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazine-1-carbonyl]-3,4-dimethyl-1H-pyridazin-6-one
PubChem CID95766439
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Name5-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazine-1-carbonyl]-3,4-dimethyl-1H-pyridazin-6-one
SMILESCc1n[nH]c(=O)c(C(=O)N2CCN(C[C@@H](O)C(C)(C)C)CC2)c1C
InChIInChI=1S/C17H28N4O3/c1-11-12(2)18-19-15(23)14(11)16(24)21-8-6-20(7-9-21)10-13(22)17(3,4)5/h13,22H,6-10H2,1-5H3,(H,19,23)/t13-/m1/s1
InChIKeyULZRCIBKNAURRT-CYBMUJFWSA-N
XLogP0.55
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazine-1-carbonyl]-3,4-dimethyl-1H-pyridazin-6-one with MolForge

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Related Compounds

[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 95345252
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)piperidine-4-carboxylate
CID 43431338
5-[4-(2-hydroxyethoxy)piperidine-1-carbonyl]-3,4-dimethyl-1H-pyridazin-6-one
CID 82016344
5-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-3,4-dimethyl-1H-pyridazin-6-one
CID 99818989
5-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]-3,4-dimethyl-1H-pyridazin-6-one
CID 115775106
3,4-dimethyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 112831993
3-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazine-1-carbonyl]-1-methylpyridin-2-one
CID 95316272
4-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazine-1-carbonyl]-1-methylpyridin-2-one
CID 95602171
5-(4-hydroxy-3-methylpiperidine-1-carbonyl)-3,4-dimethyl-1H-pyridazin-6-one
CID 114679803
furan-2-yl-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]methanone
CID 95344609
5-(2,2-dimethylthiomorpholine-4-carbonyl)-3,4-dimethyl-1H-pyridazin-6-one
CID 75424859

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazine-1-carbonyl]-3,4-dimethyl-1H-pyridazin-6-one?
The IUPAC name of 5-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazine-1-carbonyl]-3,4-dimethyl-1H-pyridazin-6-one (CID 95766439) is 5-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazine-1-carbonyl]-3,4-dimethyl-1H-pyridazin-6-one.
What is the SMILES notation for 5-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazine-1-carbonyl]-3,4-dimethyl-1H-pyridazin-6-one?
The canonical SMILES for 5-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazine-1-carbonyl]-3,4-dimethyl-1H-pyridazin-6-one is Cc1n[nH]c(=O)c(C(=O)N2CCN(C[C@@H](O)C(C)(C)C)CC2)c1C.
What is the InChIKey of 5-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazine-1-carbonyl]-3,4-dimethyl-1H-pyridazin-6-one?
The InChIKey is ULZRCIBKNAURRT-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-11-12(2)18-19-15(23)14(11)16(24)21-8-6-20(7-9-21)10-13(22)17(3,4)5/h13,22H,6-10H2,1-5H3,(H,19,23)/t13-/m1/s1.
What are the key properties of 5-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazine-1-carbonyl]-3,4-dimethyl-1H-pyridazin-6-one?
5-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazine-1-carbonyl]-3,4-dimethyl-1H-pyridazin-6-one has a molecular weight of 336.44 g/mol, XLogP of 0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazine-1-carbonyl]-3,4-dimethyl-1H-pyridazin-6-one is sourced from PubChem (CID 95766439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).