4-[[4-[(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)methyl]piperidin-1-yl]methyl]benzonitrile

C21H24N4O — CID 126854408

IUPAC4-[[4-[(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)methyl]piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC(Cn3nc4c(cc3=O)CCC4)CC2)cc1
InChIInChI=1S/C21H24N4O/c22-13-16-4-6-17(7-5-16)14-24-10-8-18(9-11-24)15-25-21(26)12-19-2-1-3-20(19)23-25/h4-7,12,18H,1-3,8-11,14-15H2
InChIKeyYBPTZTIFEGCKAV-UHFFFAOYSA-N
MW348.45 g/mol
LogP2.52
Rot. Bonds4

About 4-[[4-[(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)methyl]piperidin-1-yl]methyl]benzonitrile

4-[[4-[(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)methyl]piperidin-1-yl]methyl]benzonitrile (PubChem CID 126854408) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 4-[[4-[(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)methyl]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)methyl]piperidin-1-yl]methyl]benzonitrile
PubChem CID126854408
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name4-[[4-[(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)methyl]piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC(Cn3nc4c(cc3=O)CCC4)CC2)cc1
InChIInChI=1S/C21H24N4O/c22-13-16-4-6-17(7-5-16)14-24-10-8-18(9-11-24)15-25-21(26)12-19-2-1-3-20(19)23-25/h4-7,12,18H,1-3,8-11,14-15H2
InChIKeyYBPTZTIFEGCKAV-UHFFFAOYSA-N
XLogP2.52
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[[4-[(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)methyl]piperidin-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

4-[[4-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile
CID 126914888
2-[[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126862913
2-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126864803
2-[[1-[(1-methyl-6-oxopyridazin-4-yl)methyl]piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126864885
2-[4-[(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)methyl]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 126863059
2-[[1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126864816
2-[[1-[2-(5-oxo-1,4-diazepan-1-yl)ethyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126862990
2-[(1-benzylazetidin-3-yl)methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126928895
2-[[1-[(2-methyltriazol-4-yl)methyl]piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126864868
2-[[1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126864937
2-[[1-[(1-methyl-7-oxoazepan-2-yl)methyl]piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126864870
2-[[1-(5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-3-ylmethyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126864968

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)methyl]piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)methyl]piperidin-1-yl]methyl]benzonitrile (CID 126854408) is 4-[[4-[(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)methyl]piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)methyl]piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)methyl]piperidin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCC(Cn3nc4c(cc3=O)CCC4)CC2)cc1.
What is the InChIKey of 4-[[4-[(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)methyl]piperidin-1-yl]methyl]benzonitrile?
The InChIKey is YBPTZTIFEGCKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O/c22-13-16-4-6-17(7-5-16)14-24-10-8-18(9-11-24)15-25-21(26)12-19-2-1-3-20(19)23-25/h4-7,12,18H,1-3,8-11,14-15H2.
What are the key properties of 4-[[4-[(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)methyl]piperidin-1-yl]methyl]benzonitrile?
4-[[4-[(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)methyl]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 348.45 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)methyl]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 126854408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).