2-[4-[(1-hydroxycyclobutyl)methylamino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one

C18H27N3O2 — CID 126935538

IUPAC2-[4-[(1-hydroxycyclobutyl)methylamino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
SMILESO=c1cc2c(nn1C1CCC(NCC3(O)CCC3)CC1)CCC2
InChIInChI=1S/C18H27N3O2/c22-17-11-13-3-1-4-16(13)20-21(17)15-7-5-14(6-8-15)19-12-18(23)9-2-10-18/h11,14-15,19,23H,1-10,12H2
InChIKeyQKJDFBGSTSTYGU-UHFFFAOYSA-N
MW317.43 g/mol
LogP1.72
Rot. Bonds4

About 2-[4-[(1-hydroxycyclobutyl)methylamino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one

2-[4-[(1-hydroxycyclobutyl)methylamino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one (PubChem CID 126935538) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 2-[4-[(1-hydroxycyclobutyl)methylamino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Name2-[4-[(1-hydroxycyclobutyl)methylamino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
PubChem CID126935538
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name2-[4-[(1-hydroxycyclobutyl)methylamino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
SMILESO=c1cc2c(nn1C1CCC(NCC3(O)CCC3)CC1)CCC2
InChIInChI=1S/C18H27N3O2/c22-17-11-13-3-1-4-16(13)20-21(17)15-7-5-14(6-8-15)19-12-18(23)9-2-10-18/h11,14-15,19,23H,1-10,12H2
InChIKeyQKJDFBGSTSTYGU-UHFFFAOYSA-N
XLogP1.72
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-hydroxycyclobutyl)methylamino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The IUPAC name of 2-[4-[(1-hydroxycyclobutyl)methylamino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one (CID 126935538) is 2-[4-[(1-hydroxycyclobutyl)methylamino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one.
What is the SMILES notation for 2-[4-[(1-hydroxycyclobutyl)methylamino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The canonical SMILES for 2-[4-[(1-hydroxycyclobutyl)methylamino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one is O=c1cc2c(nn1C1CCC(NCC3(O)CCC3)CC1)CCC2.
What is the InChIKey of 2-[4-[(1-hydroxycyclobutyl)methylamino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The InChIKey is QKJDFBGSTSTYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c22-17-11-13-3-1-4-16(13)20-21(17)15-7-5-14(6-8-15)19-12-18(23)9-2-10-18/h11,14-15,19,23H,1-10,12H2.
What are the key properties of 2-[4-[(1-hydroxycyclobutyl)methylamino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
2-[4-[(1-hydroxycyclobutyl)methylamino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one has a molecular weight of 317.43 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-hydroxycyclobutyl)methylamino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 126935538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).