4-(4-hydroxy-4-methylazepane-1-carbonyl)-2,5,6-trimethylpyridazin-3-one

C15H23N3O3 — CID 107406195

IUPAC4-(4-hydroxy-4-methylazepane-1-carbonyl)-2,5,6-trimethylpyridazin-3-one
SMILESCc1nn(C)c(=O)c(C(=O)N2CCCC(C)(O)CC2)c1C
InChIInChI=1S/C15H23N3O3/c1-10-11(2)16-17(4)13(19)12(10)14(20)18-8-5-6-15(3,21)7-9-18/h21H,5-9H2,1-4H3
InChIKeyAITJQJAQHXLWRR-UHFFFAOYSA-N
MW293.37 g/mol
LogP0.77
Rot. Bonds1

About 4-(4-hydroxy-4-methylazepane-1-carbonyl)-2,5,6-trimethylpyridazin-3-one

4-(4-hydroxy-4-methylazepane-1-carbonyl)-2,5,6-trimethylpyridazin-3-one (PubChem CID 107406195) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 4-(4-hydroxy-4-methylazepane-1-carbonyl)-2,5,6-trimethylpyridazin-3-one.

Molecular Properties

Compound Name4-(4-hydroxy-4-methylazepane-1-carbonyl)-2,5,6-trimethylpyridazin-3-one
PubChem CID107406195
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name4-(4-hydroxy-4-methylazepane-1-carbonyl)-2,5,6-trimethylpyridazin-3-one
SMILESCc1nn(C)c(=O)c(C(=O)N2CCCC(C)(O)CC2)c1C
InChIInChI=1S/C15H23N3O3/c1-10-11(2)16-17(4)13(19)12(10)14(20)18-8-5-6-15(3,21)7-9-18/h21H,5-9H2,1-4H3
InChIKeyAITJQJAQHXLWRR-UHFFFAOYSA-N
XLogP0.77
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-1-(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 63146321
4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-2,5,6-trimethylpyridazin-3-one
CID 136518815
4-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)-2,5,6-trimethylpyridazin-3-one
CID 119032856
(4-hydroxy-4-methylazepan-1-yl)-(4-methylthiadiazol-5-yl)methanone
CID 107406650
(4-hydroxy-4-methylazepan-1-yl)-pyridazin-4-ylmethanone
CID 107405992
6-(4-hydroxy-4-methylazepane-1-carbonyl)-2-methylpyridine-3-carboxylic acid
CID 107405954
4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2,5,6-trimethylpyridazin-3-one
CID 66261719
(4-hydroxy-4-methylazepan-1-yl)-(2-methyl-4-pyridinyl)methanone
CID 107406591
(5-amino-2-methyl-3-pyridinyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107403445
6-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-methylpyridazin-3-one
CID 80707142
(4-hydroxy-4-methylazepan-1-yl)-(5-methyl-3-pyridinyl)methanone
CID 107406442
3-(4-hydroxy-4-methylazepane-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one
CID 107406289

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxy-4-methylazepane-1-carbonyl)-2,5,6-trimethylpyridazin-3-one?
The IUPAC name of 4-(4-hydroxy-4-methylazepane-1-carbonyl)-2,5,6-trimethylpyridazin-3-one (CID 107406195) is 4-(4-hydroxy-4-methylazepane-1-carbonyl)-2,5,6-trimethylpyridazin-3-one.
What is the SMILES notation for 4-(4-hydroxy-4-methylazepane-1-carbonyl)-2,5,6-trimethylpyridazin-3-one?
The canonical SMILES for 4-(4-hydroxy-4-methylazepane-1-carbonyl)-2,5,6-trimethylpyridazin-3-one is Cc1nn(C)c(=O)c(C(=O)N2CCCC(C)(O)CC2)c1C.
What is the InChIKey of 4-(4-hydroxy-4-methylazepane-1-carbonyl)-2,5,6-trimethylpyridazin-3-one?
The InChIKey is AITJQJAQHXLWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-10-11(2)16-17(4)13(19)12(10)14(20)18-8-5-6-15(3,21)7-9-18/h21H,5-9H2,1-4H3.
What are the key properties of 4-(4-hydroxy-4-methylazepane-1-carbonyl)-2,5,6-trimethylpyridazin-3-one?
4-(4-hydroxy-4-methylazepane-1-carbonyl)-2,5,6-trimethylpyridazin-3-one has a molecular weight of 293.37 g/mol, XLogP of 0.77, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxy-4-methylazepane-1-carbonyl)-2,5,6-trimethylpyridazin-3-one is sourced from PubChem (CID 107406195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).