2-[4-[(4-hydroxyoxolan-3-yl)amino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one

C17H25N3O3 — CID 126935539

IUPAC2-[4-[(4-hydroxyoxolan-3-yl)amino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
SMILESO=c1cc2c(nn1C1CCC(NC3COCC3O)CC1)CCC2
InChIInChI=1S/C17H25N3O3/c21-16-10-23-9-15(16)18-12-4-6-13(7-5-12)20-17(22)8-11-2-1-3-14(11)19-20/h8,12-13,15-16,18,21H,1-7,9-10H2
InChIKeyYIJIGUWTAJAJKL-UHFFFAOYSA-N
MW319.41 g/mol
LogP0.56
Rot. Bonds3

About 2-[4-[(4-hydroxyoxolan-3-yl)amino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one

2-[4-[(4-hydroxyoxolan-3-yl)amino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one (PubChem CID 126935539) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is 2-[4-[(4-hydroxyoxolan-3-yl)amino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Name2-[4-[(4-hydroxyoxolan-3-yl)amino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
PubChem CID126935539
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Name2-[4-[(4-hydroxyoxolan-3-yl)amino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
SMILESO=c1cc2c(nn1C1CCC(NC3COCC3O)CC1)CCC2
InChIInChI=1S/C17H25N3O3/c21-16-10-23-9-15(16)18-12-4-6-13(7-5-12)20-17(22)8-11-2-1-3-14(11)19-20/h8,12-13,15-16,18,21H,1-7,9-10H2
InChIKeyYIJIGUWTAJAJKL-UHFFFAOYSA-N
XLogP0.56
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-hydroxyoxolan-3-yl)amino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The IUPAC name of 2-[4-[(4-hydroxyoxolan-3-yl)amino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one (CID 126935539) is 2-[4-[(4-hydroxyoxolan-3-yl)amino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one.
What is the SMILES notation for 2-[4-[(4-hydroxyoxolan-3-yl)amino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The canonical SMILES for 2-[4-[(4-hydroxyoxolan-3-yl)amino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one is O=c1cc2c(nn1C1CCC(NC3COCC3O)CC1)CCC2.
What is the InChIKey of 2-[4-[(4-hydroxyoxolan-3-yl)amino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The InChIKey is YIJIGUWTAJAJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c21-16-10-23-9-15(16)18-12-4-6-13(7-5-12)20-17(22)8-11-2-1-3-14(11)19-20/h8,12-13,15-16,18,21H,1-7,9-10H2.
What are the key properties of 2-[4-[(4-hydroxyoxolan-3-yl)amino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
2-[4-[(4-hydroxyoxolan-3-yl)amino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one has a molecular weight of 319.41 g/mol, XLogP of 0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-hydroxyoxolan-3-yl)amino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 126935539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).