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-[3-(cyanomethyl)oxetan-3-yl]-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-[3-(cyanomethyl)oxetan-3-yl]-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;hydrogen peroxide;bis(2-(oxetan-3-ylidene)acetonitrile);hydroxide;hydrate

C111H139N30NaO12 — CID 157197139

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-[3-(cyanomethyl)oxetan-3-yl]-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-[3-(cyanomethyl)oxetan-3-yl]-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;hydrogen peroxide;bis(2-(oxetan-3-ylidene)acetonitrile);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-[3-(cyanomethyl)oxetan-3-yl]-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-[3-(cyanomethyl)oxetan-3-yl]-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;hydrogen peroxide;bis(2-(oxetan-3-ylidene)acetonitrile);hydroxide;hydrate (PubChem CID 157197139) has the molecular formula C111H139N30NaO12 and a molecular weight of 2108.52 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-[3-(cyanomethyl)oxetan-3-yl]-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-[3-(cyanomethyl)oxetan-3-yl]-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;hydrogen peroxide;bis(2-(oxetan-3-ylidene)acetonitrile);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-[3-(cyanomethyl)oxetan-3-yl]-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-[3-(cyanomethyl)oxetan-3-yl]-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;hydrogen peroxide;bis(2-(oxetan-3-ylidene)acetonitrile);hydroxide;hydrate
• PubChem CID: 157197139
• Molecular Formula: C111H139N30NaO12
• Molecular Weight: 2108.52 g/mol
• Exact Mass: 2107.11
• 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-[3-(cyanomethyl)oxetan-3-yl]-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-[3-(cyanomethyl)oxetan-3-yl]-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;hydrogen peroxide;bis(2-(oxetan-3-ylidene)acetonitrile);hydroxide;hydrate
• SMILES: CC1CCN(C2(CC#N)COC2)CC1Nc1c(C(N)=O)cnn2cccc12.CC1CCN(Cc2ccccc2)CC1Nc1c(C(N)=O)cnn2cccc12.CC1CCN(Cc2ccccc2)CC1Nc1ccnn2cccc12.N.N#CC=C1COC1.N#CC=C1COC1.O.O=C=O.OO.[C-]#[N+]c1cnn2cccc2c1NC1CN(Cc2ccccc2)CCC1C.[H]/N=C(\N)c1cnn2cccc2c1NC1CN(C2(CC#N)COC2)CCC1C.[Na+].[OH-]
• InChI: InChI=1S/C21H25N5O.C21H23N5.C20H24N4.C19H25N7O.C19H24N6O2.2C5H5NO.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;1-13-4-8-25(19(5-6-20)11-27-12-19)10-15(13)24-17-14(18(21)22)9-23-26-7-2-3-16(17)26;1-13-4-8-24(19(5-6-20)11-27-12-19)10-15(13)23-17-14(18(21)26)9-22-25-7-2-3-16(17)25;2*6-2-1-5-3-7-4-5;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;2-3,7,9,13,15,24H,4-5,8,10-12H2,1H3,(H3,21,22);2-3,7,9,13,15,23H,4-5,8,10-12H2,1H3,(H2,21,26);2*1H,3-4H2;;1H3;;1-2H;2*1H2/q;;;;;;;;;+1;;;/p-1
• InChIKey: HQMUKFSTWHTLSJ-UHFFFAOYSA-M
• XLogP: 9.81
• TPSA: 606.44 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 37
• Rotatable Bonds: 23
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2108.52
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', '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'}

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-[3-(cyanomethyl)oxetan-3-yl]-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-[3-(cyanomethyl)oxetan-3-yl]-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;hydrogen peroxide;bis(2-(oxetan-3-ylidene)acetonitrile);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-[3-(cyanomethyl)oxetan-3-yl]-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-[3-(cyanomethyl)oxetan-3-yl]-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;hydrogen peroxide;bis(2-(oxetan-3-ylidene)acetonitrile);hydroxide;hydrate (CID 157197139) 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-[3-(cyanomethyl)oxetan-3-yl]-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-[3-(cyanomethyl)oxetan-3-yl]-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;hydrogen peroxide;bis(2-(oxetan-3-ylidene)acetonitrile);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-[3-(cyanomethyl)oxetan-3-yl]-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-[3-(cyanomethyl)oxetan-3-yl]-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;hydrogen peroxide;bis(2-(oxetan-3-ylidene)acetonitrile);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-[3-(cyanomethyl)oxetan-3-yl]-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-[3-(cyanomethyl)oxetan-3-yl]-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;hydrogen peroxide;bis(2-(oxetan-3-ylidene)acetonitrile);hydroxide;hydrate is CC1CCN(C2(CC#N)COC2)CC1Nc1c(C(N)=O)cnn2cccc12.CC1CCN(Cc2ccccc2)CC1Nc1c(C(N)=O)cnn2cccc12.CC1CCN(Cc2ccccc2)CC1Nc1ccnn2cccc12.N.N#CC=C1COC1.N#CC=C1COC1.O.O=C=O.OO.[C-]#[N+]c1cnn2cccc2c1NC1CN(Cc2ccccc2)CCC1C.[H]/N=C(\N)c1cnn2cccc2c1NC1CN(C2(CC#N)COC2)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-[3-(cyanomethyl)oxetan-3-yl]-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-[3-(cyanomethyl)oxetan-3-yl]-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;hydrogen peroxide;bis(2-(oxetan-3-ylidene)acetonitrile);hydroxide;hydrate?

The InChIKey is HQMUKFSTWHTLSJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H25N5O.C21H23N5.C20H24N4.C19H25N7O.C19H24N6O2.2C5H5NO.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;1-13-4-8-25(19(5-6-20)11-27-12-19)10-15(13)24-17-14(18(21)22)9-23-26-7-2-3-16(17)26;1-13-4-8-24(19(5-6-20)11-27-12-19)10-15(13)23-17-14(18(21)26)9-22-25-7-2-3-16(17)25;2*6-2-1-5-3-7-4-5;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;2-3,7,9,13,15,24H,4-5,8,10-12H2,1H3,(H3,21,22);2-3,7,9,13,15,23H,4-5,8,10-12H2,1H3,(H2,21,26);2*1H,3-4H2;;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-[3-(cyanomethyl)oxetan-3-yl]-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-[3-(cyanomethyl)oxetan-3-yl]-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;hydrogen peroxide;bis(2-(oxetan-3-ylidene)acetonitrile);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-[3-(cyanomethyl)oxetan-3-yl]-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-[3-(cyanomethyl)oxetan-3-yl]-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;hydrogen peroxide;bis(2-(oxetan-3-ylidene)acetonitrile);hydroxide;hydrate has a molecular weight of 2108.52 g/mol, XLogP of 9.81, 23 rotatable bonds, 12 hydrogen bond donors, and 37 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-[3-(cyanomethyl)oxetan-3-yl]-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-[3-(cyanomethyl)oxetan-3-yl]-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;hydrogen peroxide;bis(2-(oxetan-3-ylidene)acetonitrile);hydroxide;hydrate is sourced from PubChem (CID 157197139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).