methanol;methyl 6-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridazine-3-carboxylate;6-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridazine-3-carboxylic acid;molecular iodine;triiodide

C42H68I5N10O9- — CID 161088539

About methanol;methyl 6-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridazine-3-carboxylate;6-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridazine-3-carboxylic acid;molecular iodine;triiodide

methanol;methyl 6-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridazine-3-carboxylate;6-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridazine-3-carboxylic acid;molecular iodine;triiodide (PubChem CID 161088539) has the molecular formula C42H68I5N10O9- and a molecular weight of 1491.59 g/mol. Its IUPAC name is methanol;methyl 6-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridazine-3-carboxylate;6-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridazine-3-carboxylic acid;molecular iodine;triiodide.

Molecular Properties

• Compound Name: methanol;methyl 6-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridazine-3-carboxylate;6-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridazine-3-carboxylic acid;molecular iodine;triiodide
• PubChem CID: 161088539
• Molecular Formula: C42H68I5N10O9-
• Molecular Weight: 1491.59 g/mol
• Exact Mass: 1491.04
• IUPAC Name: methanol;methyl 6-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridazine-3-carboxylate;6-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridazine-3-carboxylic acid;molecular iodine;triiodide
• SMILES: CC(C)(C)OC(=O)N1CCC(CN2CCN(c3ccc(C(=O)O)nn3)CC2)CC1.CO.COC(=O)c1ccc(N2CCN(CC3CCN(C(=O)OC(C)(C)C)CC3)CC2)nn1.II.I[I-]I
• InChI: InChI=1S/C21H33N5O4.C20H31N5O4.CH4O.I3.I2/c1-21(2,3)30-20(28)26-9-7-16(8-10-26)15-24-11-13-25(14-12-24)18-6-5-17(22-23-18)19(27)29-4;1-20(2,3)29-19(28)25-8-6-15(7-9-25)14-23-10-12-24(13-11-23)17-5-4-16(18(26)27)21-22-17;1-2;1-3-2;1-2/h5-6,16H,7-15H2,1-4H3;4-5,15H,6-14H2,1-3H3,(H,26,27);2H,1H3;;/q;;;-1
• InChIKey: KTZIMCIGJUOJHL-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 207.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1491.59
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methanol;methyl 6-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridazine-3-carboxylate;6-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridazine-3-carboxylic acid;molecular iodine;triiodide?

The IUPAC name of methanol;methyl 6-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridazine-3-carboxylate;6-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridazine-3-carboxylic acid;molecular iodine;triiodide (CID 161088539) is methanol;methyl 6-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridazine-3-carboxylate;6-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridazine-3-carboxylic acid;molecular iodine;triiodide.

What is the SMILES notation for methanol;methyl 6-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridazine-3-carboxylate;6-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridazine-3-carboxylic acid;molecular iodine;triiodide?

The canonical SMILES for methanol;methyl 6-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridazine-3-carboxylate;6-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridazine-3-carboxylic acid;molecular iodine;triiodide is CC(C)(C)OC(=O)N1CCC(CN2CCN(c3ccc(C(=O)O)nn3)CC2)CC1.CO.COC(=O)c1ccc(N2CCN(CC3CCN(C(=O)OC(C)(C)C)CC3)CC2)nn1.II.I[I-]I.

What is the InChIKey of methanol;methyl 6-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridazine-3-carboxylate;6-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridazine-3-carboxylic acid;molecular iodine;triiodide?

The InChIKey is KTZIMCIGJUOJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O4.C20H31N5O4.CH4O.I3.I2/c1-21(2,3)30-20(28)26-9-7-16(8-10-26)15-24-11-13-25(14-12-24)18-6-5-17(22-23-18)19(27)29-4;1-20(2,3)29-19(28)25-8-6-15(7-9-25)14-23-10-12-24(13-11-23)17-5-4-16(18(26)27)21-22-17;1-2;1-3-2;1-2/h5-6,16H,7-15H2,1-4H3;4-5,15H,6-14H2,1-3H3,(H,26,27);2H,1H3;;/q;;;-1;.

What are the key properties of methanol;methyl 6-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridazine-3-carboxylate;6-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridazine-3-carboxylic acid;molecular iodine;triiodide?

methanol;methyl 6-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridazine-3-carboxylate;6-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridazine-3-carboxylic acid;molecular iodine;triiodide has a molecular weight of 1491.59 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methanol;methyl 6-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridazine-3-carboxylate;6-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridazine-3-carboxylic acid;molecular iodine;triiodide is sourced from PubChem (CID 161088539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).