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

C18H27N3O3 — CID 126935543

IUPAC2-[4-[(3-hydroxyoxolan-3-yl)methylamino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
SMILESO=c1cc2c(nn1C1CCC(NCC3(O)CCOC3)CC1)CCC2
InChIInChI=1S/C18H27N3O3/c22-17-10-13-2-1-3-16(13)20-21(17)15-6-4-14(5-7-15)19-11-18(23)8-9-24-12-18/h10,14-15,19,23H,1-9,11-12H2
InChIKeyIDLKHPXCDAAFIM-UHFFFAOYSA-N
MW333.43 g/mol
LogP0.96
Rot. Bonds4

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

2-[4-[(3-hydroxyoxolan-3-yl)methylamino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one (PubChem CID 126935543) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-[4-[(3-hydroxyoxolan-3-yl)methylamino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Name2-[4-[(3-hydroxyoxolan-3-yl)methylamino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
PubChem CID126935543
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name2-[4-[(3-hydroxyoxolan-3-yl)methylamino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
SMILESO=c1cc2c(nn1C1CCC(NCC3(O)CCOC3)CC1)CCC2
InChIInChI=1S/C18H27N3O3/c22-17-10-13-2-1-3-16(13)20-21(17)15-6-4-14(5-7-15)19-11-18(23)8-9-24-12-18/h10,14-15,19,23H,1-9,11-12H2
InChIKeyIDLKHPXCDAAFIM-UHFFFAOYSA-N
XLogP0.96
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-hydroxyoxolan-3-yl)methylamino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The IUPAC name of 2-[4-[(3-hydroxyoxolan-3-yl)methylamino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one (CID 126935543) is 2-[4-[(3-hydroxyoxolan-3-yl)methylamino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one.
What is the SMILES notation for 2-[4-[(3-hydroxyoxolan-3-yl)methylamino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The canonical SMILES for 2-[4-[(3-hydroxyoxolan-3-yl)methylamino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one is O=c1cc2c(nn1C1CCC(NCC3(O)CCOC3)CC1)CCC2.
What is the InChIKey of 2-[4-[(3-hydroxyoxolan-3-yl)methylamino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The InChIKey is IDLKHPXCDAAFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c22-17-10-13-2-1-3-16(13)20-21(17)15-6-4-14(5-7-15)19-11-18(23)8-9-24-12-18/h10,14-15,19,23H,1-9,11-12H2.
What are the key properties of 2-[4-[(3-hydroxyoxolan-3-yl)methylamino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
2-[4-[(3-hydroxyoxolan-3-yl)methylamino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one has a molecular weight of 333.43 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-hydroxyoxolan-3-yl)methylamino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 126935543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).