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

C17H25N3O3 — CID 124820812

IUPAC[(3aR,5S,7aR)-5-(2-methylpropoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone
SMILESCC(C)COC[C@@H]1CC[C@@H]2[C@@H](CCN2C(=O)c2ccnnc2)O1
InChIInChI=1S/C17H25N3O3/c1-12(2)10-22-11-14-3-4-15-16(23-14)6-8-20(15)17(21)13-5-7-18-19-9-13/h5,7,9,12,14-16H,3-4,6,8,10-11H2,1-2H3/t14-,15+,16+/m0/s1
InChIKeyHRIBWRHCVUMRFT-ARFHVFGLSA-N
MW319.40 g/mol
LogP1.91
Rot. Bonds5

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

[(3aR,5S,7aR)-5-(2-methylpropoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone (PubChem CID 124820812) has the molecular formula C17H25N3O3 and a molecular weight of 319.40 g/mol. Its IUPAC name is [(3aR,5S,7aR)-5-(2-methylpropoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone.

Molecular Properties

Compound Name[(3aR,5S,7aR)-5-(2-methylpropoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone
PubChem CID124820812
Molecular FormulaC17H25N3O3
Molecular Weight319.40 g/mol
Exact Mass319.19
IUPAC Name[(3aR,5S,7aR)-5-(2-methylpropoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone
SMILESCC(C)COC[C@@H]1CC[C@@H]2[C@@H](CCN2C(=O)c2ccnnc2)O1
InChIInChI=1S/C17H25N3O3/c1-12(2)10-22-11-14-3-4-15-16(23-14)6-8-20(15)17(21)13-5-7-18-19-9-13/h5,7,9,12,14-16H,3-4,6,8,10-11H2,1-2H3/t14-,15+,16+/m0/s1
InChIKeyHRIBWRHCVUMRFT-ARFHVFGLSA-N
XLogP1.91
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aR,5S,7aR)-5-(2-methylpropoxymethyl)-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

[(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
[(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
[(3aS,5S,7aS)-5-(2-methylpropoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 98777466
[(1R,4S,7R)-7-methoxy-2-azabicyclo[2.2.1]heptan-2-yl]-pyridazin-4-ylmethanone
CID 124802546
4-[(3aS,7aS)-5-(cyclopropylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carbonyl]benzonitrile
CID 131642712
1-[(3aS,5S,7aS)-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-phenylethanone
CID 97460556
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
1H-indol-5-yl-[(5R)-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]methanone
CID 134689967
1-[(5R)-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-3-phenylpropan-1-one
CID 134689415
furan-2-yl-[(5S)-5-(oxan-4-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]methanone
CID 134690207
[(2S,3R)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyridazin-4-ylmethanone
CID 97470266
[(2R,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyridazin-4-ylmethanone
CID 124820367

Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,7aR)-5-(2-methylpropoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone?
The IUPAC name of [(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) is [(3aR,5S,7aR)-5-(2-methylpropoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone.
What is the SMILES notation for [(3aR,5S,7aR)-5-(2-methylpropoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone?
The canonical SMILES for [(3aR,5S,7aR)-5-(2-methylpropoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone is CC(C)COC[C@@H]1CC[C@@H]2[C@@H](CCN2C(=O)c2ccnnc2)O1.
What is the InChIKey of [(3aR,5S,7aR)-5-(2-methylpropoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone?
The InChIKey is HRIBWRHCVUMRFT-ARFHVFGLSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-12(2)10-22-11-14-3-4-15-16(23-14)6-8-20(15)17(21)13-5-7-18-19-9-13/h5,7,9,12,14-16H,3-4,6,8,10-11H2,1-2H3/t14-,15+,16+/m0/s1.
What are the key properties of [(3aR,5S,7aR)-5-(2-methylpropoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone?
[(3aR,5S,7aR)-5-(2-methylpropoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone has a molecular weight of 319.40 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5S,7aR)-5-(2-methylpropoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone is sourced from PubChem (CID 124820812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).