sodium;azane;1-benzyl-4-methylpiperidin-3-amine;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-chloro-3-isocyanopyrrolo[1,2-b]pyridazine;4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;hydrogen peroxide;4-[(4-methylpiperidin-3-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;hydroxide;hydrate

C132H164ClN38NaO11 — CID 160577310

About sodium;azane;1-benzyl-4-methylpiperidin-3-amine;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-chloro-3-isocyanopyrrolo[1,2-b]pyridazine;4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;hydrogen peroxide;4-[(4-methylpiperidin-3-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;hydroxide;hydrate

sodium;azane;1-benzyl-4-methylpiperidin-3-amine;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-chloro-3-isocyanopyrrolo[1,2-b]pyridazine;4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;hydrogen peroxide;4-[(4-methylpiperidin-3-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;hydroxide;hydrate (PubChem CID 160577310) has the molecular formula C132H164ClN38NaO11 and a molecular weight of 2517.46 g/mol. Its IUPAC name is sodium;azane;1-benzyl-4-methylpiperidin-3-amine;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-chloro-3-isocyanopyrrolo[1,2-b]pyridazine;4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;hydrogen peroxide;4-[(4-methylpiperidin-3-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;hydroxide;hydrate.

Molecular Properties

• Compound Name: sodium;azane;1-benzyl-4-methylpiperidin-3-amine;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-chloro-3-isocyanopyrrolo[1,2-b]pyridazine;4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;hydrogen peroxide;4-[(4-methylpiperidin-3-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;hydroxide;hydrate
• PubChem CID: 160577310
• Molecular Formula: C132H164ClN38NaO11
• Molecular Weight: 2517.46 g/mol
• Exact Mass: 2515.30
• IUPAC Name: sodium;azane;1-benzyl-4-methylpiperidin-3-amine;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-chloro-3-isocyanopyrrolo[1,2-b]pyridazine;4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;hydrogen peroxide;4-[(4-methylpiperidin-3-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;hydroxide;hydrate
• SMILES: CC1CCN(C(=O)CC#N)CC1Nc1c(C(N)=O)cnn2cccc12.CC1CCN(Cc2ccccc2)CC1N.CC1CCN(Cc2ccccc2)CC1Nc1c(C(N)=O)cnn2cccc12.CC1CCN(Cc2ccccc2)CC1Nc1ccnn2cccc12.CC1CCNCC1Nc1c(C(N)=O)cnn2cccc12.N.O.O=C=O.OO.[C-]#[N+]c1cnn2cccc2c1Cl.[C-]#[N+]c1cnn2cccc2c1NC1CN(Cc2ccccc2)CCC1C.[H]/N=C(\N)c1cnn2cccc2c1NC1CN(C(=O)CC#N)CCC1C.[Na+].[OH-]
• InChI: InChI=1S/C21H25N5O.C21H23N5.C20H24N4.C17H21N7O.C17H20N6O2.C14H19N5O.C13H20N2.C8H4ClN3.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;1-11-5-8-23(15(25)4-6-18)10-13(11)22-16-12(17(19)20)9-21-24-7-2-3-14(16)24;1-11-5-8-22(15(24)4-6-18)10-13(11)21-16-12(17(19)25)9-20-23-7-2-3-14(16)23;1-9-4-5-16-8-11(9)18-13-10(14(15)20)7-17-19-6-2-3-12(13)19;1-11-7-8-15(10-13(11)14)9-12-5-3-2-4-6-12;1-10-6-5-11-12-4-2-3-7(12)8(6)9;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;2-3,7,9,11,13,22H,4-5,8,10H2,1H3,(H3,19,20);2-3,7,9,11,13,21H,4-5,8,10H2,1H3,(H2,19,25);2-3,6-7,9,11,16,18H,4-5,8H2,1H3,(H2,15,20);2-6,11,13H,7-10,14H2,1H3;2-5H;;1H3;;1-2H;2*1H2/q;;;;;;;;;;+1;;;/p-1
• InChIKey: DWLSTGXDTSHVAR-UHFFFAOYSA-M
• XLogP: 13.63
• TPSA: 691.45 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 40
• Rotatable Bonds: 26
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2517.46
LogP ≤ 5	13.63
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	40

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;1-benzyl-4-methylpiperidin-3-amine;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-chloro-3-isocyanopyrrolo[1,2-b]pyridazine;4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;hydrogen peroxide;4-[(4-methylpiperidin-3-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;hydroxide;hydrate?

The IUPAC name of sodium;azane;1-benzyl-4-methylpiperidin-3-amine;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-chloro-3-isocyanopyrrolo[1,2-b]pyridazine;4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;hydrogen peroxide;4-[(4-methylpiperidin-3-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;hydroxide;hydrate (CID 160577310) is sodium;azane;1-benzyl-4-methylpiperidin-3-amine;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-chloro-3-isocyanopyrrolo[1,2-b]pyridazine;4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;hydrogen peroxide;4-[(4-methylpiperidin-3-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;hydroxide;hydrate.

What is the SMILES notation for sodium;azane;1-benzyl-4-methylpiperidin-3-amine;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-chloro-3-isocyanopyrrolo[1,2-b]pyridazine;4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;hydrogen peroxide;4-[(4-methylpiperidin-3-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;hydroxide;hydrate?

The canonical SMILES for sodium;azane;1-benzyl-4-methylpiperidin-3-amine;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-chloro-3-isocyanopyrrolo[1,2-b]pyridazine;4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;hydrogen peroxide;4-[(4-methylpiperidin-3-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;hydroxide;hydrate is CC1CCN(C(=O)CC#N)CC1Nc1c(C(N)=O)cnn2cccc12.CC1CCN(Cc2ccccc2)CC1N.CC1CCN(Cc2ccccc2)CC1Nc1c(C(N)=O)cnn2cccc12.CC1CCN(Cc2ccccc2)CC1Nc1ccnn2cccc12.CC1CCNCC1Nc1c(C(N)=O)cnn2cccc12.N.O.O=C=O.OO.[C-]#[N+]c1cnn2cccc2c1Cl.[C-]#[N+]c1cnn2cccc2c1NC1CN(Cc2ccccc2)CCC1C.[H]/N=C(\N)c1cnn2cccc2c1NC1CN(C(=O)CC#N)CCC1C.[Na+].[OH-].

What is the InChIKey of sodium;azane;1-benzyl-4-methylpiperidin-3-amine;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-chloro-3-isocyanopyrrolo[1,2-b]pyridazine;4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;hydrogen peroxide;4-[(4-methylpiperidin-3-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;hydroxide;hydrate?

The InChIKey is DWLSTGXDTSHVAR-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H25N5O.C21H23N5.C20H24N4.C17H21N7O.C17H20N6O2.C14H19N5O.C13H20N2.C8H4ClN3.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;1-11-5-8-23(15(25)4-6-18)10-13(11)22-16-12(17(19)20)9-21-24-7-2-3-14(16)24;1-11-5-8-22(15(24)4-6-18)10-13(11)21-16-12(17(19)25)9-20-23-7-2-3-14(16)23;1-9-4-5-16-8-11(9)18-13-10(14(15)20)7-17-19-6-2-3-12(13)19;1-11-7-8-15(10-13(11)14)9-12-5-3-2-4-6-12;1-10-6-5-11-12-4-2-3-7(12)8(6)9;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;2-3,7,9,11,13,22H,4-5,8,10H2,1H3,(H3,19,20);2-3,7,9,11,13,21H,4-5,8,10H2,1H3,(H2,19,25);2-3,6-7,9,11,16,18H,4-5,8H2,1H3,(H2,15,20);2-6,11,13H,7-10,14H2,1H3;2-5H;;1H3;;1-2H;2*1H2/q;;;;;;;;;;+1;;;/p-1.

What are the key properties of sodium;azane;1-benzyl-4-methylpiperidin-3-amine;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-chloro-3-isocyanopyrrolo[1,2-b]pyridazine;4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;hydrogen peroxide;4-[(4-methylpiperidin-3-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;hydroxide;hydrate?

sodium;azane;1-benzyl-4-methylpiperidin-3-amine;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-chloro-3-isocyanopyrrolo[1,2-b]pyridazine;4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;hydrogen peroxide;4-[(4-methylpiperidin-3-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;hydroxide;hydrate has a molecular weight of 2517.46 g/mol, XLogP of 13.63, 26 rotatable bonds, 16 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;azane;1-benzyl-4-methylpiperidin-3-amine;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-chloro-3-isocyanopyrrolo[1,2-b]pyridazine;4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;hydrogen peroxide;4-[(4-methylpiperidin-3-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;hydroxide;hydrate is sourced from PubChem (CID 160577310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).