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

C16H18N4O2 — CID 124802175

IUPAC[(3aS,7aS)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1C[C@H]2CCN(c3cnccn3)C[C@H]2C1
InChIInChI=1S/C16H18N4O2/c21-16(14-2-1-7-22-14)20-9-12-3-6-19(10-13(12)11-20)15-8-17-4-5-18-15/h1-2,4-5,7-8,12-13H,3,6,9-11H2/t12-,13+/m1/s1
InChIKeyUZBLQECOASPOIX-OLZOCXBDSA-N
MW298.35 g/mol
LogP1.67
Rot. Bonds2

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

[(3aS,7aS)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(furan-2-yl)methanone (PubChem CID 124802175) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is [(3aS,7aS)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[(3aS,7aS)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(furan-2-yl)methanone
PubChem CID124802175
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name[(3aS,7aS)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1C[C@H]2CCN(c3cnccn3)C[C@H]2C1
InChIInChI=1S/C16H18N4O2/c21-16(14-2-1-7-22-14)20-9-12-3-6-19(10-13(12)11-20)15-8-17-4-5-18-15/h1-2,4-5,7-8,12-13H,3,6,9-11H2/t12-,13+/m1/s1
InChIKeyUZBLQECOASPOIX-OLZOCXBDSA-N
XLogP1.67
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclopentylmethanone
CID 95042945
[(3aR,6aR)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(furan-2-yl)methanone
CID 97376848
1-[(3aS,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-methylbutan-1-one
CID 125222291
1-[(3aS,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]butan-1-one
CID 125223130
[(3aS,7aS)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-pyrazin-2-ylmethanone
CID 124794019
furan-2-yl-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 121185227
2-(4-chloropyrazol-1-yl)-1-(5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)ethanone
CID 131690029
[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-(furan-2-yl)methanone
CID 43603970
furan-2-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 759046
furan-2-yl-[2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 131639426
[(3R)-1-(furan-2-ylmethyl)piperidin-3-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 97192888
(3,5-dimethylpiperidin-1-yl)-(furan-2-yl)methanone
CID 3554553

Frequently Asked Questions

What is the IUPAC name of [(3aS,7aS)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(furan-2-yl)methanone?
The IUPAC name of [(3aS,7aS)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(furan-2-yl)methanone (CID 124802175) is [(3aS,7aS)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [(3aS,7aS)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(furan-2-yl)methanone?
The canonical SMILES for [(3aS,7aS)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(furan-2-yl)methanone is O=C(c1ccco1)N1C[C@H]2CCN(c3cnccn3)C[C@H]2C1.
What is the InChIKey of [(3aS,7aS)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(furan-2-yl)methanone?
The InChIKey is UZBLQECOASPOIX-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H18N4O2/c21-16(14-2-1-7-22-14)20-9-12-3-6-19(10-13(12)11-20)15-8-17-4-5-18-15/h1-2,4-5,7-8,12-13H,3,6,9-11H2/t12-,13+/m1/s1.
What are the key properties of [(3aS,7aS)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(furan-2-yl)methanone?
[(3aS,7aS)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(furan-2-yl)methanone has a molecular weight of 298.35 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aS)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 124802175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).