azane;N-(1-benzyl-4-methylpiperidin-3-yl)-3-isocyano-N-methylpyrrolo[1,2-b]pyridazin-4-amine;4-[(1-benzyl-4-methylpiperidin-3-yl)-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;bis(carbon dioxide);4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;bis(cyclopropanecarbonitrile);hydrogen peroxide;4-[[1-(1-isocyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;hydrate

C94H118N26O11 — CID 159006106

About azane;N-(1-benzyl-4-methylpiperidin-3-yl)-3-isocyano-N-methylpyrrolo[1,2-b]pyridazin-4-amine;4-[(1-benzyl-4-methylpiperidin-3-yl)-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;bis(carbon dioxide);4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;bis(cyclopropanecarbonitrile);hydrogen peroxide;4-[[1-(1-isocyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;hydrate

azane;N-(1-benzyl-4-methylpiperidin-3-yl)-3-isocyano-N-methylpyrrolo[1,2-b]pyridazin-4-amine;4-[(1-benzyl-4-methylpiperidin-3-yl)-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;bis(carbon dioxide);4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;bis(cyclopropanecarbonitrile);hydrogen peroxide;4-[[1-(1-isocyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;hydrate (PubChem CID 159006106) has the molecular formula C94H118N26O11 and a molecular weight of 1788.15 g/mol. Its IUPAC name is azane;N-(1-benzyl-4-methylpiperidin-3-yl)-3-isocyano-N-methylpyrrolo[1,2-b]pyridazin-4-amine;4-[(1-benzyl-4-methylpiperidin-3-yl)-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;bis(carbon dioxide);4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;bis(cyclopropanecarbonitrile);hydrogen peroxide;4-[[1-(1-isocyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;hydrate.

Molecular Properties

• Compound Name: azane;N-(1-benzyl-4-methylpiperidin-3-yl)-3-isocyano-N-methylpyrrolo[1,2-b]pyridazin-4-amine;4-[(1-benzyl-4-methylpiperidin-3-yl)-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;bis(carbon dioxide);4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;bis(cyclopropanecarbonitrile);hydrogen peroxide;4-[[1-(1-isocyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;hydrate
• PubChem CID: 159006106
• Molecular Formula: C94H118N26O11
• Molecular Weight: 1788.15 g/mol
• Exact Mass: 1786.95
• IUPAC Name: azane;N-(1-benzyl-4-methylpiperidin-3-yl)-3-isocyano-N-methylpyrrolo[1,2-b]pyridazin-4-amine;4-[(1-benzyl-4-methylpiperidin-3-yl)-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;bis(carbon dioxide);4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;bis(cyclopropanecarbonitrile);hydrogen peroxide;4-[[1-(1-isocyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;hydrate
• SMILES: CC1CCN(Cc2ccccc2)CC1N(C)c1c(C(N)=O)cnn2cccc12.N.N#CC1CC1.N#CC1CC1.O.O=C=O.O=C=O.OO.[C-]#[N+]C1(C(=O)N2CCC(C)C(N(C)c3c(C(N)=O)cnn4cccc34)C2)CC1.[C-]#[N+]c1cnn2cccc2c1N(C)C1CN(Cc2ccccc2)CCC1C.[H]/N=C(\N)c1cnn2cccc2c1N(C)C1CN(C(=O)C2(C#N)CC2)CCC1C
• InChI: InChI=1S/C22H27N5O.C22H25N5.C20H25N7O.C20H24N6O2.2C4H5N.2CO2.H3N.H2O2.H2O/c1-16-10-12-26(14-17-7-4-3-5-8-17)15-20(16)25(2)21-18(22(23)28)13-24-27-11-6-9-19(21)27;1-17-11-13-26(15-18-8-5-4-6-9-18)16-21(17)25(3)22-19(23-2)14-24-27-12-7-10-20(22)27;1-13-5-9-26(19(28)20(12-21)6-7-20)11-16(13)25(2)17-14(18(22)23)10-24-27-8-3-4-15(17)27;1-13-6-10-25(19(28)20(22-2)7-8-20)12-16(13)24(3)17-14(18(21)27)11-23-26-9-4-5-15(17)26;2*5-3-4-1-2-4;2*2-1-3;;1-2;/h3-9,11,13,16,20H,10,12,14-15H2,1-2H3,(H2,23,28);4-10,12,14,17,21H,11,13,15-16H2,1,3H3;3-4,8,10,13,16H,5-7,9,11H2,1-2H3,(H3,22,23);4-5,9,11,13,16H,6-8,10,12H2,1,3H3,(H2,21,27);2*4H,1-2H2;;;1H3;1-2H;1H2
• InChIKey: MTMBGUFGFKSTJS-UHFFFAOYSA-N
• XLogP: 10.19
• TPSA: 520.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 17
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1788.15
LogP ≤ 5	10.19
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

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 azane;N-(1-benzyl-4-methylpiperidin-3-yl)-3-isocyano-N-methylpyrrolo[1,2-b]pyridazin-4-amine;4-[(1-benzyl-4-methylpiperidin-3-yl)-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;bis(carbon dioxide);4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;bis(cyclopropanecarbonitrile);hydrogen peroxide;4-[[1-(1-isocyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;hydrate?

The IUPAC name of azane;N-(1-benzyl-4-methylpiperidin-3-yl)-3-isocyano-N-methylpyrrolo[1,2-b]pyridazin-4-amine;4-[(1-benzyl-4-methylpiperidin-3-yl)-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;bis(carbon dioxide);4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;bis(cyclopropanecarbonitrile);hydrogen peroxide;4-[[1-(1-isocyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;hydrate (CID 159006106) is azane;N-(1-benzyl-4-methylpiperidin-3-yl)-3-isocyano-N-methylpyrrolo[1,2-b]pyridazin-4-amine;4-[(1-benzyl-4-methylpiperidin-3-yl)-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;bis(carbon dioxide);4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;bis(cyclopropanecarbonitrile);hydrogen peroxide;4-[[1-(1-isocyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;hydrate.

What is the SMILES notation for azane;N-(1-benzyl-4-methylpiperidin-3-yl)-3-isocyano-N-methylpyrrolo[1,2-b]pyridazin-4-amine;4-[(1-benzyl-4-methylpiperidin-3-yl)-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;bis(carbon dioxide);4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;bis(cyclopropanecarbonitrile);hydrogen peroxide;4-[[1-(1-isocyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;hydrate?

The canonical SMILES for azane;N-(1-benzyl-4-methylpiperidin-3-yl)-3-isocyano-N-methylpyrrolo[1,2-b]pyridazin-4-amine;4-[(1-benzyl-4-methylpiperidin-3-yl)-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;bis(carbon dioxide);4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;bis(cyclopropanecarbonitrile);hydrogen peroxide;4-[[1-(1-isocyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;hydrate is CC1CCN(Cc2ccccc2)CC1N(C)c1c(C(N)=O)cnn2cccc12.N.N#CC1CC1.N#CC1CC1.O.O=C=O.O=C=O.OO.[C-]#[N+]C1(C(=O)N2CCC(C)C(N(C)c3c(C(N)=O)cnn4cccc34)C2)CC1.[C-]#[N+]c1cnn2cccc2c1N(C)C1CN(Cc2ccccc2)CCC1C.[H]/N=C(\N)c1cnn2cccc2c1N(C)C1CN(C(=O)C2(C#N)CC2)CCC1C.

What is the InChIKey of azane;N-(1-benzyl-4-methylpiperidin-3-yl)-3-isocyano-N-methylpyrrolo[1,2-b]pyridazin-4-amine;4-[(1-benzyl-4-methylpiperidin-3-yl)-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;bis(carbon dioxide);4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;bis(cyclopropanecarbonitrile);hydrogen peroxide;4-[[1-(1-isocyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;hydrate?

The InChIKey is MTMBGUFGFKSTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O.C22H25N5.C20H25N7O.C20H24N6O2.2C4H5N.2CO2.H3N.H2O2.H2O/c1-16-10-12-26(14-17-7-4-3-5-8-17)15-20(16)25(2)21-18(22(23)28)13-24-27-11-6-9-19(21)27;1-17-11-13-26(15-18-8-5-4-6-9-18)16-21(17)25(3)22-19(23-2)14-24-27-12-7-10-20(22)27;1-13-5-9-26(19(28)20(12-21)6-7-20)11-16(13)25(2)17-14(18(22)23)10-24-27-8-3-4-15(17)27;1-13-6-10-25(19(28)20(22-2)7-8-20)12-16(13)24(3)17-14(18(21)27)11-23-26-9-4-5-15(17)26;2*5-3-4-1-2-4;2*2-1-3;;1-2;/h3-9,11,13,16,20H,10,12,14-15H2,1-2H3,(H2,23,28);4-10,12,14,17,21H,11,13,15-16H2,1,3H3;3-4,8,10,13,16H,5-7,9,11H2,1-2H3,(H3,22,23);4-5,9,11,13,16H,6-8,10,12H2,1,3H3,(H2,21,27);2*4H,1-2H2;;;1H3;1-2H;1H2.

What are the key properties of azane;N-(1-benzyl-4-methylpiperidin-3-yl)-3-isocyano-N-methylpyrrolo[1,2-b]pyridazin-4-amine;4-[(1-benzyl-4-methylpiperidin-3-yl)-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;bis(carbon dioxide);4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;bis(cyclopropanecarbonitrile);hydrogen peroxide;4-[[1-(1-isocyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;hydrate?

azane;N-(1-benzyl-4-methylpiperidin-3-yl)-3-isocyano-N-methylpyrrolo[1,2-b]pyridazin-4-amine;4-[(1-benzyl-4-methylpiperidin-3-yl)-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;bis(carbon dioxide);4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;bis(cyclopropanecarbonitrile);hydrogen peroxide;4-[[1-(1-isocyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;hydrate has a molecular weight of 1788.15 g/mol, XLogP of 10.19, 17 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for azane;N-(1-benzyl-4-methylpiperidin-3-yl)-3-isocyano-N-methylpyrrolo[1,2-b]pyridazin-4-amine;4-[(1-benzyl-4-methylpiperidin-3-yl)-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;bis(carbon dioxide);4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;bis(cyclopropanecarbonitrile);hydrogen peroxide;4-[[1-(1-isocyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;hydrate is sourced from PubChem (CID 159006106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).