N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide

C17H22N4O3 — CID 91769067

IUPACN-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCC(C)=CCO[C@H]1CCOC[C@H]1NC(=O)c1cnc2cccnn12
InChIInChI=1S/C17H22N4O3/c1-12(2)5-9-24-15-6-8-23-11-13(15)20-17(22)14-10-18-16-4-3-7-19-21(14)16/h3-5,7,10,13,15H,6,8-9,11H2,1-2H3,(H,20,22)/t13-,15+/m1/s1
InChIKeyKFJDBSVABVIHNF-HIFRSBDPSA-N
MW330.39 g/mol
LogP1.60
Rot. Bonds5

About N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide

N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 91769067) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID91769067
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC NameN-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCC(C)=CCO[C@H]1CCOC[C@H]1NC(=O)c1cnc2cccnn12
InChIInChI=1S/C17H22N4O3/c1-12(2)5-9-24-15-6-8-23-11-13(15)20-17(22)14-10-18-16-4-3-7-19-21(14)16/h3-5,7,10,13,15H,6,8-9,11H2,1-2H3,(H,20,22)/t13-,15+/m1/s1
InChIKeyKFJDBSVABVIHNF-HIFRSBDPSA-N
XLogP1.60
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-cyclopropyl-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]pyrimidine-5-carboxamide
CID 91770487
4-(hydroxymethyl)-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]pyridine-2-carboxamide
CID 91787921
1-methyl-N-[(3R,4S)-3-(3-methylbut-2-enoxy)oxan-4-yl]pyrrole-2-carboxamide
CID 164634615
N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-pyrrolidin-1-ylbenzamide
CID 91767668
N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]isoquinoline-5-carboxamide
CID 91777302
5-fluoro-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]pyridine-3-carboxamide
CID 91764511
N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-(2-phenylimidazol-1-yl)acetamide
CID 91795862
N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-1,3-thiazole-4-carboxamide
CID 91774050
2-methyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 133260459
5,7-dimethyl-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 91797859
2-amino-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-4-phenylpyrimidine-5-carboxamide
CID 90647424
2-cyclopropyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide
CID 133267808

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide (CID 91769067) is N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide is CC(C)=CCO[C@H]1CCOC[C@H]1NC(=O)c1cnc2cccnn12.
What is the InChIKey of N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is KFJDBSVABVIHNF-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-12(2)5-9-24-15-6-8-23-11-13(15)20-17(22)14-10-18-16-4-3-7-19-21(14)16/h3-5,7,10,13,15H,6,8-9,11H2,1-2H3,(H,20,22)/t13-,15+/m1/s1.
What are the key properties of N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide?
N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 330.39 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 91769067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).