[(3S,3aS,6aS)-3-(2-pyridin-2-yloxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone

C18H22N4O3 — CID 133142960

IUPAC[(3S,3aS,6aS)-3-(2-pyridin-2-yloxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCn1nccc1C(=O)N1C[C@@H]2[C@H](CCOc3ccccn3)CO[C@@H]2C1
InChIInChI=1S/C18H22N4O3/c1-21-15(5-8-20-21)18(23)22-10-14-13(12-25-16(14)11-22)6-9-24-17-4-2-3-7-19-17/h2-5,7-8,13-14,16H,6,9-12H2,1H3/t13-,14-,16-/m1/s1
InChIKeyHFSVUPADCUBCLC-IIAWOOMASA-N
MW342.40 g/mol
LogP1.37
Rot. Bonds5

About [(3S,3aS,6aS)-3-(2-pyridin-2-yloxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone

[(3S,3aS,6aS)-3-(2-pyridin-2-yloxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone (PubChem CID 133142960) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is [(3S,3aS,6aS)-3-(2-pyridin-2-yloxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(3S,3aS,6aS)-3-(2-pyridin-2-yloxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone
PubChem CID133142960
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name[(3S,3aS,6aS)-3-(2-pyridin-2-yloxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCn1nccc1C(=O)N1C[C@@H]2[C@H](CCOc3ccccn3)CO[C@@H]2C1
InChIInChI=1S/C18H22N4O3/c1-21-15(5-8-20-21)18(23)22-10-14-13(12-25-16(14)11-22)6-9-24-17-4-2-3-7-19-17/h2-5,7-8,13-14,16H,6,9-12H2,1H3/t13-,14-,16-/m1/s1
InChIKeyHFSVUPADCUBCLC-IIAWOOMASA-N
XLogP1.37
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3S,3aS,6aS)-3-(2-pyridin-2-yloxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone with MolForge

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Related Compounds

[(3R,3aR,6aR)-3-(2-pyridin-2-yloxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 155844766
(3R,3aR,6aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3-(2-pyridin-2-yloxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155839609
[(3S,3aS,6aS)-3-[(pyridin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(1-methylpyrrol-2-yl)methanone
CID 124820523
[(3R,3aR,6aR)-3-(2-pyridin-3-yloxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-pyrazin-2-ylmethanone
CID 124790727
[(3S,3aR,6aR)-3-[(pyridin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-methylphenyl)methanone
CID 124820934
[(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-methylpyrazol-3-yl)methanone
CID 131687580
6-[2-[(3S,3aS,6aS)-5-(1,3-thiazole-4-carbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]ethoxy]pyridine-3-carbonitrile
CID 124784620
[(3R,3aR,6aR)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 124893526
[(3S,3aR,6aR)-3-[(pyridin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(3-methylphenyl)methanone
CID 124822499
[(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2-methylpyrazol-3-yl)methanone
CID 131680394
[(3R,3aR,6aR)-3-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(5-methylfuran-2-yl)methanone
CID 124799707
1-[(3R,3aR,6aR)-3-[(pyridin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-ethoxyethanone
CID 124826145

Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,6aS)-3-(2-pyridin-2-yloxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone?
The IUPAC name of [(3S,3aS,6aS)-3-(2-pyridin-2-yloxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone (CID 133142960) is [(3S,3aS,6aS)-3-(2-pyridin-2-yloxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [(3S,3aS,6aS)-3-(2-pyridin-2-yloxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone?
The canonical SMILES for [(3S,3aS,6aS)-3-(2-pyridin-2-yloxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone is Cn1nccc1C(=O)N1C[C@@H]2[C@H](CCOc3ccccn3)CO[C@@H]2C1.
What is the InChIKey of [(3S,3aS,6aS)-3-(2-pyridin-2-yloxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone?
The InChIKey is HFSVUPADCUBCLC-IIAWOOMASA-N. The full InChI is InChI=1S/C18H22N4O3/c1-21-15(5-8-20-21)18(23)22-10-14-13(12-25-16(14)11-22)6-9-24-17-4-2-3-7-19-17/h2-5,7-8,13-14,16H,6,9-12H2,1H3/t13-,14-,16-/m1/s1.
What are the key properties of [(3S,3aS,6aS)-3-(2-pyridin-2-yloxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone?
[(3S,3aS,6aS)-3-(2-pyridin-2-yloxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone has a molecular weight of 342.40 g/mol, XLogP of 1.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,6aS)-3-(2-pyridin-2-yloxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 133142960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).