sodium;ethyl 3-isocyano-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-7-carboxylate;7-hydroxy-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;[7-hydroxy-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazin-3-yl] formate;3-isocyano-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-7-carbaldehyde;[3-isocyano-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazin-7-yl] formate;hydroxide

C80H98N19NaO11 — CID 159012079

About sodium;ethyl 3-isocyano-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-7-carboxylate;7-hydroxy-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;[7-hydroxy-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazin-3-yl] formate;3-isocyano-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-7-carbaldehyde;[3-isocyano-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazin-7-yl] formate;hydroxide

sodium;ethyl 3-isocyano-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-7-carboxylate;7-hydroxy-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;[7-hydroxy-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazin-3-yl] formate;3-isocyano-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-7-carbaldehyde;[3-isocyano-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazin-7-yl] formate;hydroxide (PubChem CID 159012079) has the molecular formula C80H98N19NaO11 and a molecular weight of 1524.78 g/mol. Its IUPAC name is sodium;ethyl 3-isocyano-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-7-carboxylate;7-hydroxy-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;[7-hydroxy-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazin-3-yl] formate;3-isocyano-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-7-carbaldehyde;[3-isocyano-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazin-7-yl] formate;hydroxide.

Molecular Properties

• Compound Name: sodium;ethyl 3-isocyano-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-7-carboxylate;7-hydroxy-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;[7-hydroxy-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazin-3-yl] formate;3-isocyano-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-7-carbaldehyde;[3-isocyano-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazin-7-yl] formate;hydroxide
• PubChem CID: 159012079
• Molecular Formula: C80H98N19NaO11
• Molecular Weight: 1524.78 g/mol
• Exact Mass: 1523.76
• IUPAC Name: sodium;ethyl 3-isocyano-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-7-carboxylate;7-hydroxy-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;[7-hydroxy-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazin-3-yl] formate;3-isocyano-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-7-carbaldehyde;[3-isocyano-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazin-7-yl] formate;hydroxide
• SMILES: CC1CCCCC1Nc1c(C(N)=O)cnn2c(O)ccc12.CC1CCCCC1Nc1c(OC=O)cnn2c(O)ccc12.[C-]#[N+]c1cnn2c(C(=O)OCC)ccc2c1NC1CCCCC1C.[C-]#[N+]c1cnn2c(C=O)ccc2c1NC1CCCCC1C.[C-]#[N+]c1cnn2c(OC=O)ccc2c1NC1CCCCC1C.[Na+].[OH-]
• InChI: InChI=1S/C18H22N4O2.C16H18N4O2.C16H18N4O.C15H20N4O2.C15H19N3O3.Na.H2O/c1-4-24-18(23)16-10-9-15-17(14(19-3)11-20-22(15)16)21-13-8-6-5-7-12(13)2;1-11-5-3-4-6-12(11)19-16-13(17-2)9-18-20-14(16)7-8-15(20)22-10-21;1-11-5-3-4-6-13(11)19-16-14(17-2)9-18-20-12(10-21)7-8-15(16)20;1-9-4-2-3-5-11(9)18-14-10(15(16)21)8-17-19-12(14)6-7-13(19)20;1-10-4-2-3-5-11(10)17-15-12-6-7-14(20)18(12)16-8-13(15)21-9-19;;/h9-13,21H,4-8H2,1-2H3;7-12,19H,3-6H2,1H3;7-11,13,19H,3-6H2,1H3;6-9,11,18,20H,2-5H2,1H3,(H2,16,21);6-11,17,20H,2-5H2,1H3;;1H2/q;;;;;+1;/p-1
• InChIKey: JSPTUIIQKDOWII-UHFFFAOYSA-M
• XLogP: 12.67
• TPSA: 369.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 18
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1524.78
LogP ≤ 5	12.67
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;ethyl 3-isocyano-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-7-carboxylate;7-hydroxy-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;[7-hydroxy-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazin-3-yl] formate;3-isocyano-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-7-carbaldehyde;[3-isocyano-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazin-7-yl] formate;hydroxide?

The IUPAC name of sodium;ethyl 3-isocyano-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-7-carboxylate;7-hydroxy-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;[7-hydroxy-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazin-3-yl] formate;3-isocyano-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-7-carbaldehyde;[3-isocyano-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazin-7-yl] formate;hydroxide (CID 159012079) is sodium;ethyl 3-isocyano-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-7-carboxylate;7-hydroxy-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;[7-hydroxy-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazin-3-yl] formate;3-isocyano-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-7-carbaldehyde;[3-isocyano-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazin-7-yl] formate;hydroxide.

What is the SMILES notation for sodium;ethyl 3-isocyano-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-7-carboxylate;7-hydroxy-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;[7-hydroxy-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazin-3-yl] formate;3-isocyano-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-7-carbaldehyde;[3-isocyano-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazin-7-yl] formate;hydroxide?

The canonical SMILES for sodium;ethyl 3-isocyano-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-7-carboxylate;7-hydroxy-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;[7-hydroxy-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazin-3-yl] formate;3-isocyano-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-7-carbaldehyde;[3-isocyano-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazin-7-yl] formate;hydroxide is CC1CCCCC1Nc1c(C(N)=O)cnn2c(O)ccc12.CC1CCCCC1Nc1c(OC=O)cnn2c(O)ccc12.[C-]#[N+]c1cnn2c(C(=O)OCC)ccc2c1NC1CCCCC1C.[C-]#[N+]c1cnn2c(C=O)ccc2c1NC1CCCCC1C.[C-]#[N+]c1cnn2c(OC=O)ccc2c1NC1CCCCC1C.[Na+].[OH-].

What is the InChIKey of sodium;ethyl 3-isocyano-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-7-carboxylate;7-hydroxy-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;[7-hydroxy-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazin-3-yl] formate;3-isocyano-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-7-carbaldehyde;[3-isocyano-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazin-7-yl] formate;hydroxide?

The InChIKey is JSPTUIIQKDOWII-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H22N4O2.C16H18N4O2.C16H18N4O.C15H20N4O2.C15H19N3O3.Na.H2O/c1-4-24-18(23)16-10-9-15-17(14(19-3)11-20-22(15)16)21-13-8-6-5-7-12(13)2;1-11-5-3-4-6-12(11)19-16-13(17-2)9-18-20-14(16)7-8-15(20)22-10-21;1-11-5-3-4-6-13(11)19-16-14(17-2)9-18-20-12(10-21)7-8-15(16)20;1-9-4-2-3-5-11(9)18-14-10(15(16)21)8-17-19-12(14)6-7-13(19)20;1-10-4-2-3-5-11(10)17-15-12-6-7-14(20)18(12)16-8-13(15)21-9-19;;/h9-13,21H,4-8H2,1-2H3;7-12,19H,3-6H2,1H3;7-11,13,19H,3-6H2,1H3;6-9,11,18,20H,2-5H2,1H3,(H2,16,21);6-11,17,20H,2-5H2,1H3;;1H2/q;;;;;+1;/p-1.

What are the key properties of sodium;ethyl 3-isocyano-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-7-carboxylate;7-hydroxy-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;[7-hydroxy-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazin-3-yl] formate;3-isocyano-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-7-carbaldehyde;[3-isocyano-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazin-7-yl] formate;hydroxide?

sodium;ethyl 3-isocyano-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-7-carboxylate;7-hydroxy-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;[7-hydroxy-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazin-3-yl] formate;3-isocyano-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-7-carbaldehyde;[3-isocyano-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazin-7-yl] formate;hydroxide has a molecular weight of 1524.78 g/mol, XLogP of 12.67, 18 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;ethyl 3-isocyano-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-7-carboxylate;7-hydroxy-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;[7-hydroxy-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazin-3-yl] formate;3-isocyano-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-7-carbaldehyde;[3-isocyano-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazin-7-yl] formate;hydroxide is sourced from PubChem (CID 159012079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).