[(3aS,5S,7aS)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone

C14H19N3O3 — CID 98777451

IUPAC[(3aS,5S,7aS)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone
SMILESCOC[C@@H]1CC[C@H]2[C@H](CCN2C(=O)c2ccnnc2)O1
InChIInChI=1S/C14H19N3O3/c1-19-9-11-2-3-12-13(20-11)5-7-17(12)14(18)10-4-6-15-16-8-10/h4,6,8,11-13H,2-3,5,7,9H2,1H3/t11-,12-,13-/m0/s1
InChIKeyAWAKQJJSZKZCRI-AVGNSLFASA-N
MW277.32 g/mol
LogP0.89
Rot. Bonds3

About [(3aS,5S,7aS)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone

[(3aS,5S,7aS)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone (PubChem CID 98777451) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is [(3aS,5S,7aS)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone.

Molecular Properties

Compound Name[(3aS,5S,7aS)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone
PubChem CID98777451
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name[(3aS,5S,7aS)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone
SMILESCOC[C@@H]1CC[C@H]2[C@H](CCN2C(=O)c2ccnnc2)O1
InChIInChI=1S/C14H19N3O3/c1-19-9-11-2-3-12-13(20-11)5-7-17(12)14(18)10-4-6-15-16-8-10/h4,6,8,11-13H,2-3,5,7,9H2,1H3/t11-,12-,13-/m0/s1
InChIKeyAWAKQJJSZKZCRI-AVGNSLFASA-N
XLogP0.89
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aS,5S,7aS)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone with MolForge

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Related Compounds

[(3aR,5S,7aR)-5-(2-methylpropoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone
CID 124820812
[(3aS,5S,7aS)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone
CID 97460623
[(1R,4S,7R)-7-methoxy-2-azabicyclo[2.2.1]heptan-2-yl]-pyridazin-4-ylmethanone
CID 124802546
1-[(3aR,5S,7aR)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(3-fluorophenyl)ethanone
CID 124796363
1-[(3aS,5S,7aS)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(3-methoxyphenyl)ethanone
CID 97460542
1-[(3aS,5R,7aS)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone
CID 97461117
furan-2-yl-[(5R)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]methanone
CID 134689971
4-[(3aS,7aS)-5-(cyclopropylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carbonyl]benzonitrile
CID 131642712
[(2R,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyridazin-4-ylmethanone
CID 124820367
[(2S,3R)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyridazin-4-ylmethanone
CID 97470266
methyl (2R)-1-(pyridazine-4-carbonyl)piperidine-2-carboxylate
CID 103867070
(3aS,5R,7aS)-1-(benzenesulfonyl)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97461111

Frequently Asked Questions

What is the IUPAC name of [(3aS,5S,7aS)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone?
The IUPAC name of [(3aS,5S,7aS)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone (CID 98777451) is [(3aS,5S,7aS)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone.
What is the SMILES notation for [(3aS,5S,7aS)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone?
The canonical SMILES for [(3aS,5S,7aS)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone is COC[C@@H]1CC[C@H]2[C@H](CCN2C(=O)c2ccnnc2)O1.
What is the InChIKey of [(3aS,5S,7aS)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone?
The InChIKey is AWAKQJJSZKZCRI-AVGNSLFASA-N. The full InChI is InChI=1S/C14H19N3O3/c1-19-9-11-2-3-12-13(20-11)5-7-17(12)14(18)10-4-6-15-16-8-10/h4,6,8,11-13H,2-3,5,7,9H2,1H3/t11-,12-,13-/m0/s1.
What are the key properties of [(3aS,5S,7aS)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone?
[(3aS,5S,7aS)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone has a molecular weight of 277.32 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5S,7aS)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone is sourced from PubChem (CID 98777451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).