1-benzyl-2-piperidin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;tert-butyl 4-[3-benzyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid;5-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylic acid;tetrakis(2,2,2-trifluoroacetic acid)

C96H101F12N21O20 — CID 158835231

About 1-benzyl-2-piperidin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;tert-butyl 4-[3-benzyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid;5-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylic acid;tetrakis(2,2,2-trifluoroacetic acid)

1-benzyl-2-piperidin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;tert-butyl 4-[3-benzyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid;5-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylic acid;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 158835231) has the molecular formula C96H101F12N21O20 and a molecular weight of 2096.97 g/mol. Its IUPAC name is 1-benzyl-2-piperidin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;tert-butyl 4-[3-benzyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid;5-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylic acid;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-benzyl-2-piperidin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;tert-butyl 4-[3-benzyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid;5-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylic acid;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 158835231
• Molecular Formula: C96H101F12N21O20
• Molecular Weight: 2096.97 g/mol
• Exact Mass: 2095.73
• IUPAC Name: 1-benzyl-2-piperidin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;tert-butyl 4-[3-benzyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid;5-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylic acid;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCCCC2)nc2cnn(Cc3ccc(C(=O)O)cc3)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2cnn(Cc3ccc(C(=O)O)o3)c(=O)c21.CC(C)(C)OC(=O)N1CCN(c2nc3cnn(COCc4ccccc4)c(=O)c3n2Cc2ccccc2)CC1.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.O=c1[nH]ncc2nc(N3CCCCC3)n(Cc3ccccc3)c12
• InChI: InChI=1S/C29H34N6O4.C22H23N5O3.C20H21N5O4.C17H19N5O.4C2HF3O2/c1-29(2,3)39-28(37)33-16-14-32(15-17-33)27-31-24-18-30-35(21-38-20-23-12-8-5-9-13-23)26(36)25(24)34(27)19-22-10-6-4-7-11-22;1-2-3-13-26-19-18(24-22(26)25-11-5-4-6-12-25)14-23-27(20(19)28)15-16-7-9-17(10-8-16)21(29)30;1-2-3-11-24-17-15(22-20(24)23-9-5-4-6-10-23)12-21-25(18(17)26)13-14-7-8-16(29-14)19(27)28;23-16-15-14(11-18-20-16)19-17(21-9-5-2-6-10-21)22(15)12-13-7-3-1-4-8-13;4*3-2(4,5)1(6)7/h4-13,18H,14-17,19-21H2,1-3H3;7-10,14H,4-6,11-13,15H2,1H3,(H,29,30);7-8,12H,4-6,9-11,13H2,1H3,(H,27,28);1,3-4,7-8,11H,2,5-6,9-10,12H2,(H,20,23);4*(H,6,7)
• InChIKey: AONSCKBDUFMMKR-UHFFFAOYSA-N
• XLogP: 12.86
• TPSA: 510.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 33
• Rotatable Bonds: 20
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2096.97
LogP ≤ 5	12.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-piperidin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;tert-butyl 4-[3-benzyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid;5-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylic acid;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-benzyl-2-piperidin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;tert-butyl 4-[3-benzyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid;5-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylic acid;tetrakis(2,2,2-trifluoroacetic acid) (CID 158835231) is 1-benzyl-2-piperidin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;tert-butyl 4-[3-benzyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid;5-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylic acid;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-benzyl-2-piperidin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;tert-butyl 4-[3-benzyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid;5-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylic acid;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-benzyl-2-piperidin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;tert-butyl 4-[3-benzyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid;5-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylic acid;tetrakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCCCC2)nc2cnn(Cc3ccc(C(=O)O)cc3)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2cnn(Cc3ccc(C(=O)O)o3)c(=O)c21.CC(C)(C)OC(=O)N1CCN(c2nc3cnn(COCc4ccccc4)c(=O)c3n2Cc2ccccc2)CC1.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.O=c1[nH]ncc2nc(N3CCCCC3)n(Cc3ccccc3)c12.

What is the InChIKey of 1-benzyl-2-piperidin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;tert-butyl 4-[3-benzyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid;5-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylic acid;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is AONSCKBDUFMMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O4.C22H23N5O3.C20H21N5O4.C17H19N5O.4C2HF3O2/c1-29(2,3)39-28(37)33-16-14-32(15-17-33)27-31-24-18-30-35(21-38-20-23-12-8-5-9-13-23)26(36)25(24)34(27)19-22-10-6-4-7-11-22;1-2-3-13-26-19-18(24-22(26)25-11-5-4-6-12-25)14-23-27(20(19)28)15-16-7-9-17(10-8-16)21(29)30;1-2-3-11-24-17-15(22-20(24)23-9-5-4-6-10-23)12-21-25(18(17)26)13-14-7-8-16(29-14)19(27)28;23-16-15-14(11-18-20-16)19-17(21-9-5-2-6-10-21)22(15)12-13-7-3-1-4-8-13;4*3-2(4,5)1(6)7/h4-13,18H,14-17,19-21H2,1-3H3;7-10,14H,4-6,11-13,15H2,1H3,(H,29,30);7-8,12H,4-6,9-11,13H2,1H3,(H,27,28);1,3-4,7-8,11H,2,5-6,9-10,12H2,(H,20,23);4*(H,6,7).

What are the key properties of 1-benzyl-2-piperidin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;tert-butyl 4-[3-benzyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid;5-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylic acid;tetrakis(2,2,2-trifluoroacetic acid)?

1-benzyl-2-piperidin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;tert-butyl 4-[3-benzyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid;5-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylic acid;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2096.97 g/mol, XLogP of 12.86, 20 rotatable bonds, 7 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-2-piperidin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;tert-butyl 4-[3-benzyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid;5-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylic acid;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158835231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).