[(3aS,6aR)-1-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2-methylfuran-3-yl)methanone

C18H21N3O2 — CID 124806761

IUPAC[(3aS,6aR)-1-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2-methylfuran-3-yl)methanone
SMILESCc1occc1C(=O)N1CC[C@@H]2[C@@H]1CCN2Cc1ccccn1
InChIInChI=1S/C18H21N3O2/c1-13-15(7-11-23-13)18(22)21-10-6-16-17(21)5-9-20(16)12-14-4-2-3-8-19-14/h2-4,7-8,11,16-17H,5-6,9-10,12H2,1H3/t16-,17+/m1/s1
InChIKeyGSGGLXSOJVGXKP-SJORKVTESA-N
MW311.38 g/mol
LogP2.47
Rot. Bonds3

About [(3aS,6aR)-1-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2-methylfuran-3-yl)methanone

[(3aS,6aR)-1-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2-methylfuran-3-yl)methanone (PubChem CID 124806761) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is [(3aS,6aR)-1-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2-methylfuran-3-yl)methanone.

Molecular Properties

Compound Name[(3aS,6aR)-1-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2-methylfuran-3-yl)methanone
PubChem CID124806761
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name[(3aS,6aR)-1-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2-methylfuran-3-yl)methanone
SMILESCc1occc1C(=O)N1CC[C@@H]2[C@@H]1CCN2Cc1ccccn1
InChIInChI=1S/C18H21N3O2/c1-13-15(7-11-23-13)18(22)21-10-6-16-17(21)5-9-20(16)12-14-4-2-3-8-19-14/h2-4,7-8,11,16-17H,5-6,9-10,12H2,1H3/t16-,17+/m1/s1
InChIKeyGSGGLXSOJVGXKP-SJORKVTESA-N
XLogP2.47
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3aS,6aR)-1-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2-methylfuran-3-yl)methanone with MolForge

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Related Compounds

[(3aS,6aS)-1-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(oxan-4-yl)methanone
CID 97386510
1-[(3aS,6aR)-1-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-methoxypropan-1-one
CID 124791983
(3aS,6aR)-1-(2-methylfuran-3-carbonyl)-4-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97378431
(3aR,6aS)-4-[(5-methylthiophen-2-yl)methyl]-1-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 97459267
(3aR,6aS)-1-(furan-3-ylmethyl)-4-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 124804817
[(4aR,7S,7aS)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-methylfuran-3-yl)methanone
CID 124806519
2-[[2-[1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;tetrahydrochloride
CID 138112738
(3aS,6aR)-4-(2-methylpropyl)-1-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 171696927
(2R)-4-(2-methylfuran-3-carbonyl)-N-(2-pyridin-2-ylethyl)morpholine-2-carboxamide
CID 95869619
(3aS,6aS)-4-[(2-methylphenyl)methyl]-1-(pyridin-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131682692
(3aR,5R,7aR)-N,N-dimethyl-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97380177
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(2-methylfuran-3-yl)methanone
CID 71929594

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-1-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2-methylfuran-3-yl)methanone?
The IUPAC name of [(3aS,6aR)-1-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2-methylfuran-3-yl)methanone (CID 124806761) is [(3aS,6aR)-1-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2-methylfuran-3-yl)methanone.
What is the SMILES notation for [(3aS,6aR)-1-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2-methylfuran-3-yl)methanone?
The canonical SMILES for [(3aS,6aR)-1-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2-methylfuran-3-yl)methanone is Cc1occc1C(=O)N1CC[C@@H]2[C@@H]1CCN2Cc1ccccn1.
What is the InChIKey of [(3aS,6aR)-1-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2-methylfuran-3-yl)methanone?
The InChIKey is GSGGLXSOJVGXKP-SJORKVTESA-N. The full InChI is InChI=1S/C18H21N3O2/c1-13-15(7-11-23-13)18(22)21-10-6-16-17(21)5-9-20(16)12-14-4-2-3-8-19-14/h2-4,7-8,11,16-17H,5-6,9-10,12H2,1H3/t16-,17+/m1/s1.
What are the key properties of [(3aS,6aR)-1-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2-methylfuran-3-yl)methanone?
[(3aS,6aR)-1-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2-methylfuran-3-yl)methanone has a molecular weight of 311.38 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-1-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2-methylfuran-3-yl)methanone is sourced from PubChem (CID 124806761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).