sodium;azane;4-[(1-benzyl-4-methylpiperidin-3-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;N-(1-benzyl-4-methylpiperidin-3-yl)-3-isocyanopyrrolo[1,2-b]pyridazin-4-amine;N-(1-benzyl-4-methylpiperidin-3-yl)pyrrolo[1,2-b]pyridazin-4-amine;carbon dioxide;4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;bis(1-cyanocyclopropane-1-carboxylic acid);hydrogen peroxide;hydroxide;hydrate

C111H135N30NaO14 — CID 159230704

About sodium;azane;4-[(1-benzyl-4-methylpiperidin-3-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;N-(1-benzyl-4-methylpiperidin-3-yl)-3-isocyanopyrrolo[1,2-b]pyridazin-4-amine;N-(1-benzyl-4-methylpiperidin-3-yl)pyrrolo[1,2-b]pyridazin-4-amine;carbon dioxide;4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;bis(1-cyanocyclopropane-1-carboxylic acid);hydrogen peroxide;hydroxide;hydrate

sodium;azane;4-[(1-benzyl-4-methylpiperidin-3-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;N-(1-benzyl-4-methylpiperidin-3-yl)-3-isocyanopyrrolo[1,2-b]pyridazin-4-amine;N-(1-benzyl-4-methylpiperidin-3-yl)pyrrolo[1,2-b]pyridazin-4-amine;carbon dioxide;4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;bis(1-cyanocyclopropane-1-carboxylic acid);hydrogen peroxide;hydroxide;hydrate (PubChem CID 159230704) has the molecular formula C111H135N30NaO14 and a molecular weight of 2136.49 g/mol. Its IUPAC name is sodium;azane;4-[(1-benzyl-4-methylpiperidin-3-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;N-(1-benzyl-4-methylpiperidin-3-yl)-3-isocyanopyrrolo[1,2-b]pyridazin-4-amine;N-(1-benzyl-4-methylpiperidin-3-yl)pyrrolo[1,2-b]pyridazin-4-amine;carbon dioxide;4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;bis(1-cyanocyclopropane-1-carboxylic acid);hydrogen peroxide;hydroxide;hydrate.

Molecular Properties

• Compound Name: sodium;azane;4-[(1-benzyl-4-methylpiperidin-3-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;N-(1-benzyl-4-methylpiperidin-3-yl)-3-isocyanopyrrolo[1,2-b]pyridazin-4-amine;N-(1-benzyl-4-methylpiperidin-3-yl)pyrrolo[1,2-b]pyridazin-4-amine;carbon dioxide;4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;bis(1-cyanocyclopropane-1-carboxylic acid);hydrogen peroxide;hydroxide;hydrate
• PubChem CID: 159230704
• Molecular Formula: C111H135N30NaO14
• Molecular Weight: 2136.49 g/mol
• Exact Mass: 2135.07
• IUPAC Name: sodium;azane;4-[(1-benzyl-4-methylpiperidin-3-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;N-(1-benzyl-4-methylpiperidin-3-yl)-3-isocyanopyrrolo[1,2-b]pyridazin-4-amine;N-(1-benzyl-4-methylpiperidin-3-yl)pyrrolo[1,2-b]pyridazin-4-amine;carbon dioxide;4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;bis(1-cyanocyclopropane-1-carboxylic acid);hydrogen peroxide;hydroxide;hydrate
• SMILES: CC1CCN(C(=O)C2(C#N)CC2)CC1Nc1c(C(N)=O)cnn2cccc12.CC1CCN(Cc2ccccc2)CC1Nc1c(C(N)=O)cnn2cccc12.CC1CCN(Cc2ccccc2)CC1Nc1ccnn2cccc12.N.N#CC1(C(=O)O)CC1.N#CC1(C(=O)O)CC1.O.O=C=O.OO.[C-]#[N+]c1cnn2cccc2c1NC1CN(Cc2ccccc2)CCC1C.[H]/N=C(\N)c1cnn2cccc2c1NC1CN(C(=O)C2(C#N)CC2)CCC1C.[Na+].[OH-]
• InChI: InChI=1S/C21H25N5O.C21H23N5.C20H24N4.C19H23N7O.C19H22N6O2.2C5H5NO2.CO2.H3N.Na.H2O2.2H2O/c1-15-9-11-25(13-16-6-3-2-4-7-16)14-18(15)24-20-17(21(22)27)12-23-26-10-5-8-19(20)26;1-16-10-12-25(14-17-7-4-3-5-8-17)15-19(16)24-21-18(22-2)13-23-26-11-6-9-20(21)26;1-16-10-13-23(14-17-6-3-2-4-7-17)15-19(16)22-18-9-11-21-24-12-5-8-20(18)24;1-12-4-8-25(18(27)19(11-20)5-6-19)10-14(12)24-16-13(17(21)22)9-23-26-7-2-3-15(16)26;1-12-4-8-24(18(27)19(11-20)5-6-19)10-14(12)23-16-13(17(21)26)9-22-25-7-2-3-15(16)25;2*6-3-5(1-2-5)4(7)8;2-1-3;;;1-2;;/h2-8,10,12,15,18,24H,9,11,13-14H2,1H3,(H2,22,27);3-9,11,13,16,19,24H,10,12,14-15H2,1H3;2-9,11-12,16,19,22H,10,13-15H2,1H3;2-3,7,9,12,14,24H,4-6,8,10H2,1H3,(H3,21,22);2-3,7,9,12,14,23H,4-6,8,10H2,1H3,(H2,21,26);2*1-2H2,(H,7,8);;1H3;;1-2H;2*1H2/q;;;;;;;;;+1;;;/p-1
• InChIKey: WQVFPFYJUUWRGG-UHFFFAOYSA-M
• XLogP: 9.92
• TPSA: 678.26 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 35
• Rotatable Bonds: 23
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2136.49
LogP ≤ 5	9.92
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;azane;4-[(1-benzyl-4-methylpiperidin-3-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;N-(1-benzyl-4-methylpiperidin-3-yl)-3-isocyanopyrrolo[1,2-b]pyridazin-4-amine;N-(1-benzyl-4-methylpiperidin-3-yl)pyrrolo[1,2-b]pyridazin-4-amine;carbon dioxide;4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;bis(1-cyanocyclopropane-1-carboxylic acid);hydrogen peroxide;hydroxide;hydrate?

The IUPAC name of sodium;azane;4-[(1-benzyl-4-methylpiperidin-3-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;N-(1-benzyl-4-methylpiperidin-3-yl)-3-isocyanopyrrolo[1,2-b]pyridazin-4-amine;N-(1-benzyl-4-methylpiperidin-3-yl)pyrrolo[1,2-b]pyridazin-4-amine;carbon dioxide;4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;bis(1-cyanocyclopropane-1-carboxylic acid);hydrogen peroxide;hydroxide;hydrate (CID 159230704) is sodium;azane;4-[(1-benzyl-4-methylpiperidin-3-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;N-(1-benzyl-4-methylpiperidin-3-yl)-3-isocyanopyrrolo[1,2-b]pyridazin-4-amine;N-(1-benzyl-4-methylpiperidin-3-yl)pyrrolo[1,2-b]pyridazin-4-amine;carbon dioxide;4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;bis(1-cyanocyclopropane-1-carboxylic acid);hydrogen peroxide;hydroxide;hydrate.

What is the SMILES notation for sodium;azane;4-[(1-benzyl-4-methylpiperidin-3-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;N-(1-benzyl-4-methylpiperidin-3-yl)-3-isocyanopyrrolo[1,2-b]pyridazin-4-amine;N-(1-benzyl-4-methylpiperidin-3-yl)pyrrolo[1,2-b]pyridazin-4-amine;carbon dioxide;4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;bis(1-cyanocyclopropane-1-carboxylic acid);hydrogen peroxide;hydroxide;hydrate?

The canonical SMILES for sodium;azane;4-[(1-benzyl-4-methylpiperidin-3-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;N-(1-benzyl-4-methylpiperidin-3-yl)-3-isocyanopyrrolo[1,2-b]pyridazin-4-amine;N-(1-benzyl-4-methylpiperidin-3-yl)pyrrolo[1,2-b]pyridazin-4-amine;carbon dioxide;4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;bis(1-cyanocyclopropane-1-carboxylic acid);hydrogen peroxide;hydroxide;hydrate is CC1CCN(C(=O)C2(C#N)CC2)CC1Nc1c(C(N)=O)cnn2cccc12.CC1CCN(Cc2ccccc2)CC1Nc1c(C(N)=O)cnn2cccc12.CC1CCN(Cc2ccccc2)CC1Nc1ccnn2cccc12.N.N#CC1(C(=O)O)CC1.N#CC1(C(=O)O)CC1.O.O=C=O.OO.[C-]#[N+]c1cnn2cccc2c1NC1CN(Cc2ccccc2)CCC1C.[H]/N=C(\N)c1cnn2cccc2c1NC1CN(C(=O)C2(C#N)CC2)CCC1C.[Na+].[OH-].

What is the InChIKey of sodium;azane;4-[(1-benzyl-4-methylpiperidin-3-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;N-(1-benzyl-4-methylpiperidin-3-yl)-3-isocyanopyrrolo[1,2-b]pyridazin-4-amine;N-(1-benzyl-4-methylpiperidin-3-yl)pyrrolo[1,2-b]pyridazin-4-amine;carbon dioxide;4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;bis(1-cyanocyclopropane-1-carboxylic acid);hydrogen peroxide;hydroxide;hydrate?

The InChIKey is WQVFPFYJUUWRGG-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H25N5O.C21H23N5.C20H24N4.C19H23N7O.C19H22N6O2.2C5H5NO2.CO2.H3N.Na.H2O2.2H2O/c1-15-9-11-25(13-16-6-3-2-4-7-16)14-18(15)24-20-17(21(22)27)12-23-26-10-5-8-19(20)26;1-16-10-12-25(14-17-7-4-3-5-8-17)15-19(16)24-21-18(22-2)13-23-26-11-6-9-20(21)26;1-16-10-13-23(14-17-6-3-2-4-7-17)15-19(16)22-18-9-11-21-24-12-5-8-20(18)24;1-12-4-8-25(18(27)19(11-20)5-6-19)10-14(12)24-16-13(17(21)22)9-23-26-7-2-3-15(16)26;1-12-4-8-24(18(27)19(11-20)5-6-19)10-14(12)23-16-13(17(21)26)9-22-25-7-2-3-15(16)25;2*6-3-5(1-2-5)4(7)8;2-1-3;;;1-2;;/h2-8,10,12,15,18,24H,9,11,13-14H2,1H3,(H2,22,27);3-9,11,13,16,19,24H,10,12,14-15H2,1H3;2-9,11-12,16,19,22H,10,13-15H2,1H3;2-3,7,9,12,14,24H,4-6,8,10H2,1H3,(H3,21,22);2-3,7,9,12,14,23H,4-6,8,10H2,1H3,(H2,21,26);2*1-2H2,(H,7,8);;1H3;;1-2H;2*1H2/q;;;;;;;;;+1;;;/p-1.

What are the key properties of sodium;azane;4-[(1-benzyl-4-methylpiperidin-3-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;N-(1-benzyl-4-methylpiperidin-3-yl)-3-isocyanopyrrolo[1,2-b]pyridazin-4-amine;N-(1-benzyl-4-methylpiperidin-3-yl)pyrrolo[1,2-b]pyridazin-4-amine;carbon dioxide;4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;bis(1-cyanocyclopropane-1-carboxylic acid);hydrogen peroxide;hydroxide;hydrate?

sodium;azane;4-[(1-benzyl-4-methylpiperidin-3-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;N-(1-benzyl-4-methylpiperidin-3-yl)-3-isocyanopyrrolo[1,2-b]pyridazin-4-amine;N-(1-benzyl-4-methylpiperidin-3-yl)pyrrolo[1,2-b]pyridazin-4-amine;carbon dioxide;4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;bis(1-cyanocyclopropane-1-carboxylic acid);hydrogen peroxide;hydroxide;hydrate has a molecular weight of 2136.49 g/mol, XLogP of 9.92, 23 rotatable bonds, 14 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;azane;4-[(1-benzyl-4-methylpiperidin-3-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;N-(1-benzyl-4-methylpiperidin-3-yl)-3-isocyanopyrrolo[1,2-b]pyridazin-4-amine;N-(1-benzyl-4-methylpiperidin-3-yl)pyrrolo[1,2-b]pyridazin-4-amine;carbon dioxide;4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;bis(1-cyanocyclopropane-1-carboxylic acid);hydrogen peroxide;hydroxide;hydrate is sourced from PubChem (CID 159230704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).