[(2R,3aR,7aS)-2-methyl-2-(pyridin-3-yloxymethyl)-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-pyridazin-3-ylmethanone

C19H22N4O3 — CID 110155932

IUPAC[(2R,3aR,7aS)-2-methyl-2-(pyridin-3-yloxymethyl)-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-pyridazin-3-ylmethanone
SMILESC[C@]1(COc2cccnc2)C[C@@H]2CN(C(=O)c3cccnn3)CC[C@@H]2O1
InChIInChI=1S/C19H22N4O3/c1-19(13-25-15-4-2-7-20-11-15)10-14-12-23(9-6-17(14)26-19)18(24)16-5-3-8-21-22-16/h2-5,7-8,11,14,17H,6,9-10,12-13H2,1H3/t14-,17+,19-/m1/s1
InChIKeyVSVPMKADAYEMNK-DKSSEZFCSA-N
MW354.41 g/mol
LogP1.96
Rot. Bonds4

About [(2R,3aR,7aS)-2-methyl-2-(pyridin-3-yloxymethyl)-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-pyridazin-3-ylmethanone

[(2R,3aR,7aS)-2-methyl-2-(pyridin-3-yloxymethyl)-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-pyridazin-3-ylmethanone (PubChem CID 110155932) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is [(2R,3aR,7aS)-2-methyl-2-(pyridin-3-yloxymethyl)-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-pyridazin-3-ylmethanone.

Molecular Properties

Compound Name[(2R,3aR,7aS)-2-methyl-2-(pyridin-3-yloxymethyl)-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-pyridazin-3-ylmethanone
PubChem CID110155932
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name[(2R,3aR,7aS)-2-methyl-2-(pyridin-3-yloxymethyl)-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-pyridazin-3-ylmethanone
SMILESC[C@]1(COc2cccnc2)C[C@@H]2CN(C(=O)c3cccnn3)CC[C@@H]2O1
InChIInChI=1S/C19H22N4O3/c1-19(13-25-15-4-2-7-20-11-15)10-14-12-23(9-6-17(14)26-19)18(24)16-5-3-8-21-22-16/h2-5,7-8,11,14,17H,6,9-10,12-13H2,1H3/t14-,17+,19-/m1/s1
InChIKeyVSVPMKADAYEMNK-DKSSEZFCSA-N
XLogP1.96
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2R,3aR,7aS)-2-methyl-2-(pyridin-3-yloxymethyl)-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-pyridazin-3-ylmethanone with MolForge

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Related Compounds

[(2R,3aR,7aS)-2-methyl-2-(pyridin-3-yloxymethyl)-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 110156044
(2R,3aR,7aS)-5-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-2-(pyridin-3-yloxymethyl)-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyridine
CID 110156023
[(3aR,7aS)-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 124893689
[(3aR,7aS)-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(5-methylthiophen-2-yl)methanone
CID 124791193
[4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrazin-2-ylmethanone
CID 134074553
N-[(3R,4R,5aS,9aR)-4-hydroxy-4-methyl-7-(pyridine-2-carbonyl)-2,3,5,5a,6,8,9,9a-octahydrooxepino[3,2-c]pyridin-3-yl]acetamide
CID 110125080
(4aS,8aR)-1-butyl-6-(pyridazine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56885637
[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-pyridazin-3-ylmethanone
CID 110146596
[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-pyridazin-3-ylmethanone
CID 70783397
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-pyridin-3-yloxyethanone
CID 120818044
(5-methylpyrazin-2-yl)-[(3R)-3-pyridazin-3-yloxypyrrolidin-1-yl]methanone
CID 100623677
(5-methylpyrazin-2-yl)-(3-pyridazin-3-yloxypyrrolidin-1-yl)methanone
CID 91627264

Frequently Asked Questions

What is the IUPAC name of [(2R,3aR,7aS)-2-methyl-2-(pyridin-3-yloxymethyl)-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-pyridazin-3-ylmethanone?
The IUPAC name of [(2R,3aR,7aS)-2-methyl-2-(pyridin-3-yloxymethyl)-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-pyridazin-3-ylmethanone (CID 110155932) is [(2R,3aR,7aS)-2-methyl-2-(pyridin-3-yloxymethyl)-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-pyridazin-3-ylmethanone.
What is the SMILES notation for [(2R,3aR,7aS)-2-methyl-2-(pyridin-3-yloxymethyl)-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-pyridazin-3-ylmethanone?
The canonical SMILES for [(2R,3aR,7aS)-2-methyl-2-(pyridin-3-yloxymethyl)-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-pyridazin-3-ylmethanone is C[C@]1(COc2cccnc2)C[C@@H]2CN(C(=O)c3cccnn3)CC[C@@H]2O1.
What is the InChIKey of [(2R,3aR,7aS)-2-methyl-2-(pyridin-3-yloxymethyl)-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-pyridazin-3-ylmethanone?
The InChIKey is VSVPMKADAYEMNK-DKSSEZFCSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-19(13-25-15-4-2-7-20-11-15)10-14-12-23(9-6-17(14)26-19)18(24)16-5-3-8-21-22-16/h2-5,7-8,11,14,17H,6,9-10,12-13H2,1H3/t14-,17+,19-/m1/s1.
What are the key properties of [(2R,3aR,7aS)-2-methyl-2-(pyridin-3-yloxymethyl)-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-pyridazin-3-ylmethanone?
[(2R,3aR,7aS)-2-methyl-2-(pyridin-3-yloxymethyl)-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-pyridazin-3-ylmethanone has a molecular weight of 354.41 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3aR,7aS)-2-methyl-2-(pyridin-3-yloxymethyl)-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-pyridazin-3-ylmethanone is sourced from PubChem (CID 110155932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).