N-amino-4-[(3R)-3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carbonyl]oxyadamantan-1-amine oxide

C21H28N6O4 — CID 163492324

IUPACN-amino-4-[(3R)-3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carbonyl]oxyadamantan-1-amine oxide
SMILESN[NH+]([O-])C12CC3CC(C1)C(OC(=O)N1CC[C@@H](Oc4ccc5nccn5n4)C1)C(C3)C2
InChIInChI=1S/C21H28N6O4/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/h1-2,4,6,13-16,19,27H,3,5,7-12,22H2/t13?,14?,15?,16-,19?,21?/m1/s1
InChIKeyCNSPPDNNPIZQQH-QQKOINOZSA-N
MW428.49 g/mol
LogP0.52
Rot. Bonds4

About N-amino-4-[(3R)-3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carbonyl]oxyadamantan-1-amine oxide

N-amino-4-[(3R)-3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carbonyl]oxyadamantan-1-amine oxide (PubChem CID 163492324) has the molecular formula C21H28N6O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is N-amino-4-[(3R)-3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carbonyl]oxyadamantan-1-amine oxide.

Molecular Properties

Compound NameN-amino-4-[(3R)-3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carbonyl]oxyadamantan-1-amine oxide
PubChem CID163492324
Molecular FormulaC21H28N6O4
Molecular Weight428.49 g/mol
Exact Mass428.22
IUPAC NameN-amino-4-[(3R)-3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carbonyl]oxyadamantan-1-amine oxide
SMILESN[NH+]([O-])C12CC3CC(C1)C(OC(=O)N1CC[C@@H](Oc4ccc5nccn5n4)C1)C(C3)C2
InChIInChI=1S/C21H28N6O4/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/h1-2,4,6,13-16,19,27H,3,5,7-12,22H2/t13?,14?,15?,16-,19?,21?/m1/s1
InChIKeyCNSPPDNNPIZQQH-QQKOINOZSA-N
XLogP0.52
TPSA122.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 N-amino-4-[(3R)-3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carbonyl]oxyadamantan-1-amine oxide?
The IUPAC name of N-amino-4-[(3R)-3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carbonyl]oxyadamantan-1-amine oxide (CID 163492324) is N-amino-4-[(3R)-3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carbonyl]oxyadamantan-1-amine oxide.
What is the SMILES notation for N-amino-4-[(3R)-3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carbonyl]oxyadamantan-1-amine oxide?
The canonical SMILES for N-amino-4-[(3R)-3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carbonyl]oxyadamantan-1-amine oxide is N[NH+]([O-])C12CC3CC(C1)C(OC(=O)N1CC[C@@H](Oc4ccc5nccn5n4)C1)C(C3)C2.
What is the InChIKey of N-amino-4-[(3R)-3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carbonyl]oxyadamantan-1-amine oxide?
The InChIKey is CNSPPDNNPIZQQH-QQKOINOZSA-N. The full InChI is InChI=1S/C21H28N6O4/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/h1-2,4,6,13-16,19,27H,3,5,7-12,22H2/t13?,14?,15?,16-,19?,21?/m1/s1.
What are the key properties of N-amino-4-[(3R)-3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carbonyl]oxyadamantan-1-amine oxide?
N-amino-4-[(3R)-3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carbonyl]oxyadamantan-1-amine oxide has a molecular weight of 428.49 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-4-[(3R)-3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carbonyl]oxyadamantan-1-amine oxide is sourced from PubChem (CID 163492324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).