[(4aS,7aS)-1-(furan-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-(furan-2-yl)methanone

C17H20N2O3 — CID 124787613

IUPAC[(4aS,7aS)-1-(furan-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1C[C@@H]2CCCN(Cc3ccoc3)[C@@H]2C1
InChIInChI=1S/C17H20N2O3/c20-17(16-4-2-7-22-16)19-10-14-3-1-6-18(15(14)11-19)9-13-5-8-21-12-13/h2,4-5,7-8,12,14-15H,1,3,6,9-11H2/t14-,15+/m0/s1
InChIKeyDCURVGUAFJATRT-LSDHHAIUSA-N
MW300.36 g/mol
LogP2.61
Rot. Bonds3

About [(4aS,7aS)-1-(furan-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-(furan-2-yl)methanone

[(4aS,7aS)-1-(furan-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-(furan-2-yl)methanone (PubChem CID 124787613) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is [(4aS,7aS)-1-(furan-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[(4aS,7aS)-1-(furan-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-(furan-2-yl)methanone
PubChem CID124787613
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name[(4aS,7aS)-1-(furan-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1C[C@@H]2CCCN(Cc3ccoc3)[C@@H]2C1
InChIInChI=1S/C17H20N2O3/c20-17(16-4-2-7-22-16)19-10-14-3-1-6-18(15(14)11-19)9-13-5-8-21-12-13/h2,4-5,7-8,12,14-15H,1,3,6,9-11H2/t14-,15+/m0/s1
InChIKeyDCURVGUAFJATRT-LSDHHAIUSA-N
XLogP2.61
TPSA49.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4aS,7aS)-1-(furan-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-(furan-2-yl)methanone with MolForge

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Related Compounds

[(4aR,7aR)-1-(pyridin-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-(furan-2-yl)methanone
CID 97377284
[(4aR,7aR)-1-(oxan-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-(furan-2-yl)methanone
CID 97377295
[(4aR,8aS)-1-[(6-methyl-2-pyridinyl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(furan-2-yl)methanone
CID 118754330
furan-2-yl-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone
CID 81206244
1-(furan-3-ylmethyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102677830
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl(furan-2-yl)methanone
CID 68604060
[(5aR,9aS)-8-(furan-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155829144
(3-chloropiperidin-1-yl)-(furan-2-yl)methanone
CID 63392823
furan-2-yl-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 121185227
[(3aR,6aR)-1-(furan-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-cyclopropylmethanone
CID 124787875
[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-(furan-2-yl)methanone
CID 43603970
(3,5-dimethylpiperidin-1-yl)-(furan-2-yl)methanone
CID 3554553

Frequently Asked Questions

What is the IUPAC name of [(4aS,7aS)-1-(furan-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-(furan-2-yl)methanone?
The IUPAC name of [(4aS,7aS)-1-(furan-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-(furan-2-yl)methanone (CID 124787613) is [(4aS,7aS)-1-(furan-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [(4aS,7aS)-1-(furan-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-(furan-2-yl)methanone?
The canonical SMILES for [(4aS,7aS)-1-(furan-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-(furan-2-yl)methanone is O=C(c1ccco1)N1C[C@@H]2CCCN(Cc3ccoc3)[C@@H]2C1.
What is the InChIKey of [(4aS,7aS)-1-(furan-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-(furan-2-yl)methanone?
The InChIKey is DCURVGUAFJATRT-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H20N2O3/c20-17(16-4-2-7-22-16)19-10-14-3-1-6-18(15(14)11-19)9-13-5-8-21-12-13/h2,4-5,7-8,12,14-15H,1,3,6,9-11H2/t14-,15+/m0/s1.
What are the key properties of [(4aS,7aS)-1-(furan-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-(furan-2-yl)methanone?
[(4aS,7aS)-1-(furan-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-(furan-2-yl)methanone has a molecular weight of 300.36 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aS)-1-(furan-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 124787613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).