sodium;ethyl 3-isocyano-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-7-carboxylate;3-formyloxy-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-7-carboxylic acid;hydroxide

C34H42N7NaO7 — CID 157350065

IUPACsodium;ethyl 3-isocyano-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-7-carboxylate;3-formyloxy-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-7-carboxylic acid;hydroxide
SMILESCC1CCCCC1Nc1c(OC=O)cnn2c(C(=O)O)ccc12.[C-]#[N+]c1cnn2c(C(=O)OCC)ccc2c1NC1CCCCC1C.[Na+].[OH-]
InChIInChI=1S/C18H22N4O2.C16H19N3O4.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;1-10-4-2-3-5-11(10)18-15-12-6-7-13(16(21)22)19(12)17-8-14(15)23-9-20;;/h9-13,21H,4-8H2,1-2H3;6-11,18H,2-5H2,1H3,(H,21,22);;1H2/q;;+1;/p-1
InChIKeyBHKQQVWAHNVGEP-UHFFFAOYSA-M
MW683.74 g/mol
LogP3.44
Rot. Bonds9

About sodium;ethyl 3-isocyano-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-7-carboxylate;3-formyloxy-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-7-carboxylic acid;hydroxide

sodium;ethyl 3-isocyano-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-7-carboxylate;3-formyloxy-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-7-carboxylic acid;hydroxide (PubChem CID 157350065) has the molecular formula C34H42N7NaO7 and a molecular weight of 683.74 g/mol. Its IUPAC name is sodium;ethyl 3-isocyano-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-7-carboxylate;3-formyloxy-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-7-carboxylic acid;hydroxide.

Molecular Properties

Compound Namesodium;ethyl 3-isocyano-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-7-carboxylate;3-formyloxy-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-7-carboxylic acid;hydroxide
PubChem CID157350065
Molecular FormulaC34H42N7NaO7
Molecular Weight683.74 g/mol
Exact Mass683.30
IUPAC Namesodium;ethyl 3-isocyano-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-7-carboxylate;3-formyloxy-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-7-carboxylic acid;hydroxide
SMILESCC1CCCCC1Nc1c(OC=O)cnn2c(C(=O)O)ccc12.[C-]#[N+]c1cnn2c(C(=O)OCC)ccc2c1NC1CCCCC1C.[Na+].[OH-]
InChIInChI=1S/C18H22N4O2.C16H19N3O4.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;1-10-4-2-3-5-11(10)18-15-12-6-7-13(16(21)22)19(12)17-8-14(15)23-9-20;;/h9-13,21H,4-8H2,1-2H3;6-11,18H,2-5H2,1H3,(H,21,22);;1H2/q;;+1;/p-1
InChIKeyBHKQQVWAHNVGEP-UHFFFAOYSA-M
XLogP3.44
TPSA182.92 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.74
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze sodium;ethyl 3-isocyano-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-7-carboxylate;3-formyloxy-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-7-carboxylic acid;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;ethyl 3-isocyano-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-7-carboxylate;3-formyloxy-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-7-carboxylic acid;hydroxide?
The IUPAC name of sodium;ethyl 3-isocyano-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-7-carboxylate;3-formyloxy-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-7-carboxylic acid;hydroxide (CID 157350065) is sodium;ethyl 3-isocyano-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-7-carboxylate;3-formyloxy-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-7-carboxylic acid;hydroxide.
What is the SMILES notation for sodium;ethyl 3-isocyano-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-7-carboxylate;3-formyloxy-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-7-carboxylic acid;hydroxide?
The canonical SMILES for sodium;ethyl 3-isocyano-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-7-carboxylate;3-formyloxy-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-7-carboxylic acid;hydroxide is CC1CCCCC1Nc1c(OC=O)cnn2c(C(=O)O)ccc12.[C-]#[N+]c1cnn2c(C(=O)OCC)ccc2c1NC1CCCCC1C.[Na+].[OH-].
What is the InChIKey of sodium;ethyl 3-isocyano-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-7-carboxylate;3-formyloxy-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-7-carboxylic acid;hydroxide?
The InChIKey is BHKQQVWAHNVGEP-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H22N4O2.C16H19N3O4.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;1-10-4-2-3-5-11(10)18-15-12-6-7-13(16(21)22)19(12)17-8-14(15)23-9-20;;/h9-13,21H,4-8H2,1-2H3;6-11,18H,2-5H2,1H3,(H,21,22);;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;3-formyloxy-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-7-carboxylic acid;hydroxide?
sodium;ethyl 3-isocyano-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-7-carboxylate;3-formyloxy-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-7-carboxylic acid;hydroxide has a molecular weight of 683.74 g/mol, XLogP of 3.44, 9 rotatable bonds, 3 hydrogen bond donors, and 12 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;3-formyloxy-4-[(2-methylcyclohexyl)amino]pyrrolo[1,2-b]pyridazine-7-carboxylic acid;hydroxide is sourced from PubChem (CID 157350065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).