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

C21H27N6O4- — CID 163492325

IUPAC[5-[amino(oxido)amino]-2-adamantyl] (3R)-3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylate
SMILESNN([O-])C12CC3CC(C1)C(OC(=O)N1CC[C@@H](Oc4ccc5nccn5n4)C1)C(C3)C2
InChIInChI=1S/C21H27N6O4/c22-27(29)21-9-13-7-14(10-21)19(15(8-13)11-21)31-20(28)25-5-3-16(12-25)30-18-2-1-17-23-4-6-26(17)24-18/h1-2,4,6,13-16,19H,3,5,7-12,22H2/q-1/t13?,14?,15?,16-,19?,21?/m1/s1
InChIKeyKHVYZAPXZSLAFC-QQKOINOZSA-N
MW427.49 g/mol
LogP1.94
Rot. Bonds4

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

[5-[amino(oxido)amino]-2-adamantyl] (3R)-3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylate (PubChem CID 163492325) has the molecular formula C21H27N6O4- and a molecular weight of 427.49 g/mol. Its IUPAC name is [5-[amino(oxido)amino]-2-adamantyl] (3R)-3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[5-[amino(oxido)amino]-2-adamantyl] (3R)-3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylate
PubChem CID163492325
Molecular FormulaC21H27N6O4-
Molecular Weight427.49 g/mol
Exact Mass427.21
IUPAC Name[5-[amino(oxido)amino]-2-adamantyl] (3R)-3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylate
SMILESNN([O-])C12CC3CC(C1)C(OC(=O)N1CC[C@@H](Oc4ccc5nccn5n4)C1)C(C3)C2
InChIInChI=1S/C21H27N6O4/c22-27(29)21-9-13-7-14(10-21)19(15(8-13)11-21)31-20(28)25-5-3-16(12-25)30-18-2-1-17-23-4-6-26(17)24-18/h1-2,4,6,13-16,19H,3,5,7-12,22H2/q-1/t13?,14?,15?,16-,19?,21?/m1/s1
InChIKeyKHVYZAPXZSLAFC-QQKOINOZSA-N
XLogP1.94
TPSA121.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[amino(oxido)amino]-2-adamantyl] (3R)-3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylate?
The IUPAC name of [5-[amino(oxido)amino]-2-adamantyl] (3R)-3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylate (CID 163492325) is [5-[amino(oxido)amino]-2-adamantyl] (3R)-3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylate.
What is the SMILES notation for [5-[amino(oxido)amino]-2-adamantyl] (3R)-3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylate?
The canonical SMILES for [5-[amino(oxido)amino]-2-adamantyl] (3R)-3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylate is NN([O-])C12CC3CC(C1)C(OC(=O)N1CC[C@@H](Oc4ccc5nccn5n4)C1)C(C3)C2.
What is the InChIKey of [5-[amino(oxido)amino]-2-adamantyl] (3R)-3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylate?
The InChIKey is KHVYZAPXZSLAFC-QQKOINOZSA-N. The full InChI is InChI=1S/C21H27N6O4/c22-27(29)21-9-13-7-14(10-21)19(15(8-13)11-21)31-20(28)25-5-3-16(12-25)30-18-2-1-17-23-4-6-26(17)24-18/h1-2,4,6,13-16,19H,3,5,7-12,22H2/q-1/t13?,14?,15?,16-,19?,21?/m1/s1.
What are the key properties of [5-[amino(oxido)amino]-2-adamantyl] (3R)-3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylate?
[5-[amino(oxido)amino]-2-adamantyl] (3R)-3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylate has a molecular weight of 427.49 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[amino(oxido)amino]-2-adamantyl] (3R)-3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 163492325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).