6-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]pyridazine-3-carboxylic acid

C15H20N4O4 — CID 138386441

IUPAC6-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(N2CCCN(C(=O)C3CCCO3)CC2)nn1
InChIInChI=1S/C15H20N4O4/c20-14(12-3-1-10-23-12)19-7-2-6-18(8-9-19)13-5-4-11(15(21)22)16-17-13/h4-5,12H,1-3,6-10H2,(H,21,22)
InChIKeyKDLMGYMAAYBRGN-UHFFFAOYSA-N
MW320.35 g/mol
LogP0.39
Rot. Bonds3

About 6-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]pyridazine-3-carboxylic acid

6-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]pyridazine-3-carboxylic acid (PubChem CID 138386441) has the molecular formula C15H20N4O4 and a molecular weight of 320.35 g/mol. Its IUPAC name is 6-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]pyridazine-3-carboxylic acid
PubChem CID138386441
Molecular FormulaC15H20N4O4
Molecular Weight320.35 g/mol
Exact Mass320.15
IUPAC Name6-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(N2CCCN(C(=O)C3CCCO3)CC2)nn1
InChIInChI=1S/C15H20N4O4/c20-14(12-3-1-10-23-12)19-7-2-6-18(8-9-19)13-5-4-11(15(21)22)16-17-13/h4-5,12H,1-3,6-10H2,(H,21,22)
InChIKeyKDLMGYMAAYBRGN-UHFFFAOYSA-N
XLogP0.39
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(6-cyclopropylpyridazin-3-yl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 122279219
[4-(6-anilinopyridazin-3-yl)piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 7178110
[4-[6-(2-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 121053900
6-[4-[(2R)-oxolane-2-carbonyl]-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one
CID 93068578
[(2S)-oxolan-2-yl]-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 95875384
oxolan-2-yl-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 113078894
methyl 2-[4-[(2S)-oxolane-2-carbonyl]-1,4-diazepan-1-yl]pyridine-4-carboxylate
CID 94616339
methyl 2-[4-[(2R)-oxolane-2-carbonyl]-1,4-diazepan-1-yl]pyridine-4-carboxylate
CID 94616340
oxolan-2-yl-(4-quinolin-2-ylpiperazin-1-yl)methanone
CID 108741501
[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 95242996
[4-(6-chloropyrazin-2-yl)piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 95243006
oxan-4-yl-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 122334392

Frequently Asked Questions

What is the IUPAC name of 6-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]pyridazine-3-carboxylic acid?
The IUPAC name of 6-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]pyridazine-3-carboxylic acid (CID 138386441) is 6-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]pyridazine-3-carboxylic acid.
What is the SMILES notation for 6-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]pyridazine-3-carboxylic acid?
The canonical SMILES for 6-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]pyridazine-3-carboxylic acid is O=C(O)c1ccc(N2CCCN(C(=O)C3CCCO3)CC2)nn1.
What is the InChIKey of 6-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]pyridazine-3-carboxylic acid?
The InChIKey is KDLMGYMAAYBRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O4/c20-14(12-3-1-10-23-12)19-7-2-6-18(8-9-19)13-5-4-11(15(21)22)16-17-13/h4-5,12H,1-3,6-10H2,(H,21,22).
What are the key properties of 6-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]pyridazine-3-carboxylic acid?
6-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]pyridazine-3-carboxylic acid has a molecular weight of 320.35 g/mol, XLogP of 0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]pyridazine-3-carboxylic acid is sourced from PubChem (CID 138386441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).