2-[4-(1-azabicyclo[2.2.2]octan-3-ylamino)cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one

C20H30N4O — CID 126935447

IUPAC2-[4-(1-azabicyclo[2.2.2]octan-3-ylamino)cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
SMILESO=c1cc2c(nn1C1CCC(NC3CN4CCC3CC4)CC1)CCC2
InChIInChI=1S/C20H30N4O/c25-20-12-15-2-1-3-18(15)22-24(20)17-6-4-16(5-7-17)21-19-13-23-10-8-14(19)9-11-23/h12,14,16-17,19,21H,1-11,13H2
InChIKeyZGWFYINDVMSDJR-UHFFFAOYSA-N
MW342.49 g/mol
LogP1.90
Rot. Bonds3

About 2-[4-(1-azabicyclo[2.2.2]octan-3-ylamino)cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one

2-[4-(1-azabicyclo[2.2.2]octan-3-ylamino)cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one (PubChem CID 126935447) has the molecular formula C20H30N4O and a molecular weight of 342.49 g/mol. Its IUPAC name is 2-[4-(1-azabicyclo[2.2.2]octan-3-ylamino)cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Name2-[4-(1-azabicyclo[2.2.2]octan-3-ylamino)cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
PubChem CID126935447
Molecular FormulaC20H30N4O
Molecular Weight342.49 g/mol
Exact Mass342.24
IUPAC Name2-[4-(1-azabicyclo[2.2.2]octan-3-ylamino)cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
SMILESO=c1cc2c(nn1C1CCC(NC3CN4CCC3CC4)CC1)CCC2
InChIInChI=1S/C20H30N4O/c25-20-12-15-2-1-3-18(15)22-24(20)17-6-4-16(5-7-17)21-19-13-23-10-8-14(19)9-11-23/h12,14,16-17,19,21H,1-11,13H2
InChIKeyZGWFYINDVMSDJR-UHFFFAOYSA-N
XLogP1.90
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-(1-azabicyclo[2.2.2]octan-3-ylamino)cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one with MolForge

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Related Compounds

2-[4-(cyclopropylmethylamino)cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126935392
2-[4-(1-azabicyclo[2.2.2]octan-3-ylamino)cyclohexyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one
CID 126937030
2-[4-(pyrimidin-2-ylamino)cyclohexyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126935702
N-[4-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)cyclohexyl]cyclopent-3-ene-1-carboxamide
CID 126935332
1-(oxan-4-yl)-3-[4-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)cyclohexyl]urea
CID 126935296
2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126935558
2-[4-[(2-methyl-4-pyridinyl)amino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126935391
2-[4-(1,3-oxazol-2-ylamino)cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126935481
2-[4-[(1-methyl-6-oxopyridazin-3-yl)amino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126935562
N-cyclopropyl-1-azabicyclo[2.2.2]octan-3-amine
CID 43121520
2-[4-[(5-methylfuran-2-yl)methylamino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126935433
2-[4-(cyclobutylamino)oxolan-3-yl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126939561

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-azabicyclo[2.2.2]octan-3-ylamino)cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The IUPAC name of 2-[4-(1-azabicyclo[2.2.2]octan-3-ylamino)cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one (CID 126935447) is 2-[4-(1-azabicyclo[2.2.2]octan-3-ylamino)cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one.
What is the SMILES notation for 2-[4-(1-azabicyclo[2.2.2]octan-3-ylamino)cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The canonical SMILES for 2-[4-(1-azabicyclo[2.2.2]octan-3-ylamino)cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one is O=c1cc2c(nn1C1CCC(NC3CN4CCC3CC4)CC1)CCC2.
What is the InChIKey of 2-[4-(1-azabicyclo[2.2.2]octan-3-ylamino)cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The InChIKey is ZGWFYINDVMSDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O/c25-20-12-15-2-1-3-18(15)22-24(20)17-6-4-16(5-7-17)21-19-13-23-10-8-14(19)9-11-23/h12,14,16-17,19,21H,1-11,13H2.
What are the key properties of 2-[4-(1-azabicyclo[2.2.2]octan-3-ylamino)cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
2-[4-(1-azabicyclo[2.2.2]octan-3-ylamino)cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one has a molecular weight of 342.49 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-azabicyclo[2.2.2]octan-3-ylamino)cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 126935447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).