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

C21H25N5O — CID 126864812

IUPAC2-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
SMILESO=c1cc2c(nn1CC1CCN(Cc3nc4ccccc4[nH]3)CC1)CCC2
InChIInChI=1S/C21H25N5O/c27-21-12-16-4-3-7-17(16)24-26(21)13-15-8-10-25(11-9-15)14-20-22-18-5-1-2-6-19(18)23-20/h1-2,5-6,12,15H,3-4,7-11,13-14H2,(H,22,23)
InChIKeyPXDUZBXHPMPRTE-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.52
Rot. Bonds4

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

2-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one (PubChem CID 126864812) has the molecular formula C21H25N5O and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Name2-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
PubChem CID126864812
Molecular FormulaC21H25N5O
Molecular Weight363.46 g/mol
Exact Mass363.21
IUPAC Name2-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
SMILESO=c1cc2c(nn1CC1CCN(Cc3nc4ccccc4[nH]3)CC1)CCC2
InChIInChI=1S/C21H25N5O/c27-21-12-16-4-3-7-17(16)24-26(21)13-15-8-10-25(11-9-15)14-20-22-18-5-1-2-6-19(18)23-20/h1-2,5-6,12,15H,3-4,7-11,13-14H2,(H,22,23)
InChIKeyPXDUZBXHPMPRTE-UHFFFAOYSA-N
XLogP2.52
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126864803
3-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one
CID 126941192
4-[[4-[(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)methyl]piperidin-1-yl]methyl]benzonitrile
CID 126854408
2-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126851792
2-[[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126862913
2-[[1-[(2-methyltriazol-4-yl)methyl]piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126864868
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-[[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-[(1-methyltriazol-4-yl)methyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126862937
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-[(1-hydroxycyclopentyl)methyl]piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126865070

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The IUPAC name of 2-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one (CID 126864812) is 2-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one.
What is the SMILES notation for 2-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The canonical SMILES for 2-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one is O=c1cc2c(nn1CC1CCN(Cc3nc4ccccc4[nH]3)CC1)CCC2.
What is the InChIKey of 2-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The InChIKey is PXDUZBXHPMPRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O/c27-21-12-16-4-3-7-17(16)24-26(21)13-15-8-10-25(11-9-15)14-20-22-18-5-1-2-6-19(18)23-20/h1-2,5-6,12,15H,3-4,7-11,13-14H2,(H,22,23).
What are the key properties of 2-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
2-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one has a molecular weight of 363.46 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 126864812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).