3-benzyl-5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-(3-benzyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)benzonitrile;3-but-2-enyl-5-methyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;5-methyl-2-piperidin-1-yl-3-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid)

C87H91F12N21O14 — CID 159986013

About 3-benzyl-5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-(3-benzyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)benzonitrile;3-but-2-enyl-5-methyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;5-methyl-2-piperidin-1-yl-3-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid)

3-benzyl-5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-(3-benzyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)benzonitrile;3-but-2-enyl-5-methyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;5-methyl-2-piperidin-1-yl-3-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 159986013) has the molecular formula C87H91F12N21O14 and a molecular weight of 1882.79 g/mol. Its IUPAC name is 3-benzyl-5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-(3-benzyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)benzonitrile;3-but-2-enyl-5-methyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;5-methyl-2-piperidin-1-yl-3-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-benzyl-5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-(3-benzyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)benzonitrile;3-but-2-enyl-5-methyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;5-methyl-2-piperidin-1-yl-3-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 159986013
• Molecular Formula: C87H91F12N21O14
• Molecular Weight: 1882.79 g/mol
• Exact Mass: 1881.69
• IUPAC Name: 3-benzyl-5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-(3-benzyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)benzonitrile;3-but-2-enyl-5-methyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;5-methyl-2-piperidin-1-yl-3-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: C#CCn1c(N2CCCCC2)nc2cnn(C)c(=O)c21.CC=CCn1c(N2CCCCC2)nc2cnn(C)c(=O)c21.COc1cccc(C(=O)Cn2ncc3nc(N4CCCCC4)n(Cc4ccccc4)c3c2=O)c1.N#Cc1cccc(-n2ncc3nc(N4CCCCC4)n(Cc4ccccc4)c3c2=O)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H27N5O3.C24H22N6O.C15H21N5O.C14H17N5O.4C2HF3O2/c1-34-21-12-8-11-20(15-21)23(32)18-31-25(33)24-22(16-27-31)28-26(29-13-6-3-7-14-29)30(24)17-19-9-4-2-5-10-19;25-15-19-10-7-11-20(14-19)30-23(31)22-21(16-26-30)27-24(28-12-5-2-6-13-28)29(22)17-18-8-3-1-4-9-18;1-3-4-10-20-13-12(11-16-18(2)14(13)21)17-15(20)19-8-6-5-7-9-19;1-3-7-19-12-11(10-15-17(2)13(12)20)16-14(19)18-8-5-4-6-9-18;4*3-2(4,5)1(6)7/h2,4-5,8-12,15-16H,3,6-7,13-14,17-18H2,1H3;1,3-4,7-11,14,16H,2,5-6,12-13,17H2;3-4,11H,5-10H2,1-2H3;1,10H,4-9H2,2H3;4*(H,6,7)
• InChIKey: FHDIXMSZMMAYCU-UHFFFAOYSA-N
• XLogP: 12.00
• TPSA: 423.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 16
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1882.79
LogP ≤ 5	12.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-(3-benzyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)benzonitrile;3-but-2-enyl-5-methyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;5-methyl-2-piperidin-1-yl-3-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-benzyl-5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-(3-benzyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)benzonitrile;3-but-2-enyl-5-methyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;5-methyl-2-piperidin-1-yl-3-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid) (CID 159986013) is 3-benzyl-5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-(3-benzyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)benzonitrile;3-but-2-enyl-5-methyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;5-methyl-2-piperidin-1-yl-3-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-benzyl-5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-(3-benzyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)benzonitrile;3-but-2-enyl-5-methyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;5-methyl-2-piperidin-1-yl-3-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-benzyl-5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-(3-benzyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)benzonitrile;3-but-2-enyl-5-methyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;5-methyl-2-piperidin-1-yl-3-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid) is C#CCn1c(N2CCCCC2)nc2cnn(C)c(=O)c21.CC=CCn1c(N2CCCCC2)nc2cnn(C)c(=O)c21.COc1cccc(C(=O)Cn2ncc3nc(N4CCCCC4)n(Cc4ccccc4)c3c2=O)c1.N#Cc1cccc(-n2ncc3nc(N4CCCCC4)n(Cc4ccccc4)c3c2=O)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 3-benzyl-5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-(3-benzyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)benzonitrile;3-but-2-enyl-5-methyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;5-methyl-2-piperidin-1-yl-3-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is FHDIXMSZMMAYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3.C24H22N6O.C15H21N5O.C14H17N5O.4C2HF3O2/c1-34-21-12-8-11-20(15-21)23(32)18-31-25(33)24-22(16-27-31)28-26(29-13-6-3-7-14-29)30(24)17-19-9-4-2-5-10-19;25-15-19-10-7-11-20(14-19)30-23(31)22-21(16-26-30)27-24(28-12-5-2-6-13-28)29(22)17-18-8-3-1-4-9-18;1-3-4-10-20-13-12(11-16-18(2)14(13)21)17-15(20)19-8-6-5-7-9-19;1-3-7-19-12-11(10-15-17(2)13(12)20)16-14(19)18-8-5-4-6-9-18;4*3-2(4,5)1(6)7/h2,4-5,8-12,15-16H,3,6-7,13-14,17-18H2,1H3;1,3-4,7-11,14,16H,2,5-6,12-13,17H2;3-4,11H,5-10H2,1-2H3;1,10H,4-9H2,2H3;4*(H,6,7).

What are the key properties of 3-benzyl-5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-(3-benzyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)benzonitrile;3-but-2-enyl-5-methyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;5-methyl-2-piperidin-1-yl-3-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid)?

3-benzyl-5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-(3-benzyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)benzonitrile;3-but-2-enyl-5-methyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;5-methyl-2-piperidin-1-yl-3-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 1882.79 g/mol, XLogP of 12.00, 16 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;3-(3-benzyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)benzonitrile;3-but-2-enyl-5-methyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;5-methyl-2-piperidin-1-yl-3-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159986013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).