(5-carbamoyl-2-adamantyl) 3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylate

C22H27N5O4 — CID 75299665

IUPAC(5-carbamoyl-2-adamantyl) 3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylate
SMILESNC(=O)C12CC3CC(C1)C(OC(=O)N1CCC(Oc4ccc5nccn5n4)C1)C(C3)C2
InChIInChI=1S/C22H27N5O4/c23-20(28)22-9-13-7-14(10-22)19(15(8-13)11-22)31-21(29)26-5-3-16(12-26)30-18-2-1-17-24-4-6-27(17)25-18/h1-2,4,6,13-16,19H,3,5,7-12H2,(H2,23,28)
InChIKeyZIWUZMIMJQNYFK-UHFFFAOYSA-N
MW425.49 g/mol
LogP2.00
Rot. Bonds4

About (5-carbamoyl-2-adamantyl) 3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylate

(5-carbamoyl-2-adamantyl) 3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylate (PubChem CID 75299665) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is (5-carbamoyl-2-adamantyl) 3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(5-carbamoyl-2-adamantyl) 3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylate
PubChem CID75299665
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Name(5-carbamoyl-2-adamantyl) 3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylate
SMILESNC(=O)C12CC3CC(C1)C(OC(=O)N1CCC(Oc4ccc5nccn5n4)C1)C(C3)C2
InChIInChI=1S/C22H27N5O4/c23-20(28)22-9-13-7-14(10-22)19(15(8-13)11-22)31-21(29)26-5-3-16(12-26)30-18-2-1-17-24-4-6-27(17)25-18/h1-2,4,6,13-16,19H,3,5,7-12H2,(H2,23,28)
InChIKeyZIWUZMIMJQNYFK-UHFFFAOYSA-N
XLogP2.00
TPSA112.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5-carbamoyl-2-adamantyl) 3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-carbamoyl-2-adamantyl) 3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylate?
The IUPAC name of (5-carbamoyl-2-adamantyl) 3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylate (CID 75299665) is (5-carbamoyl-2-adamantyl) 3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylate.
What is the SMILES notation for (5-carbamoyl-2-adamantyl) 3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylate?
The canonical SMILES for (5-carbamoyl-2-adamantyl) 3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylate is NC(=O)C12CC3CC(C1)C(OC(=O)N1CCC(Oc4ccc5nccn5n4)C1)C(C3)C2.
What is the InChIKey of (5-carbamoyl-2-adamantyl) 3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylate?
The InChIKey is ZIWUZMIMJQNYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4/c23-20(28)22-9-13-7-14(10-22)19(15(8-13)11-22)31-21(29)26-5-3-16(12-26)30-18-2-1-17-24-4-6-27(17)25-18/h1-2,4,6,13-16,19H,3,5,7-12H2,(H2,23,28).
What are the key properties of (5-carbamoyl-2-adamantyl) 3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylate?
(5-carbamoyl-2-adamantyl) 3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylate has a molecular weight of 425.49 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-carbamoyl-2-adamantyl) 3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 75299665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).