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

C17H23N3O2 — CID 131656647

IUPAC[(3aS,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(oxolan-3-yl)methanone
SMILESO=C(C1CCOC1)N1C[C@@H]2CCN(Cc3cccnc3)[C@@H]2C1
InChIInChI=1S/C17H23N3O2/c21-17(15-4-7-22-12-15)20-10-14-3-6-19(16(14)11-20)9-13-2-1-5-18-8-13/h1-2,5,8,14-16H,3-4,6-7,9-12H2/t14-,15?,16+/m0/s1
InChIKeyVNTUUDPUTIKJOG-DLDKDUQYSA-N
MW301.39 g/mol
LogP1.15
Rot. Bonds3

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

[(3aS,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(oxolan-3-yl)methanone (PubChem CID 131656647) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is [(3aS,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(oxolan-3-yl)methanone.

Molecular Properties

Compound Name[(3aS,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(oxolan-3-yl)methanone
PubChem CID131656647
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name[(3aS,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(oxolan-3-yl)methanone
SMILESO=C(C1CCOC1)N1C[C@@H]2CCN(Cc3cccnc3)[C@@H]2C1
InChIInChI=1S/C17H23N3O2/c21-17(15-4-7-22-12-15)20-10-14-3-6-19(16(14)11-20)9-13-2-1-5-18-8-13/h1-2,5,8,14-16H,3-4,6-7,9-12H2/t14-,15?,16+/m0/s1
InChIKeyVNTUUDPUTIKJOG-DLDKDUQYSA-N
XLogP1.15
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5aS,9aS)-8-ethylsulfonyl-1-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepine
CID 91915792
[(3aR,6aS)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone
CID 97452906
1-[(4aS,7aS)-4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-(oxan-4-yl)ethanone
CID 155877500
1-(oxolan-3-yl)-3-pyridin-3-ylpropan-1-one
CID 105099703
[(2S,3S)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-[(3S)-oxolan-3-yl]methanone
CID 97470540
(5aR,9aR)-1-(pyridin-3-ylmethyl)-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[3,4-e][1,4]oxazepine
CID 173262654
1-[(5aS,8aS)-1-(pyridin-3-ylmethyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 92597882
(3aR,6aS)-1-(oxan-4-ylmethyl)-4-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 171685971
[(3aS,6aR)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[(3S)-oxolan-3-yl]methanone
CID 97362548
[(4aS,7aS)-4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2,2-dimethylcyclopropyl)methanone
CID 155877610
(3,5-dimethylphenyl)-[4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone
CID 131680465
[(3aS,6aR)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-pyridazin-4-ylmethanone
CID 124792589

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(oxolan-3-yl)methanone?
The IUPAC name of [(3aS,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(oxolan-3-yl)methanone (CID 131656647) is [(3aS,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(oxolan-3-yl)methanone.
What is the SMILES notation for [(3aS,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(oxolan-3-yl)methanone?
The canonical SMILES for [(3aS,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(oxolan-3-yl)methanone is O=C(C1CCOC1)N1C[C@@H]2CCN(Cc3cccnc3)[C@@H]2C1.
What is the InChIKey of [(3aS,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(oxolan-3-yl)methanone?
The InChIKey is VNTUUDPUTIKJOG-DLDKDUQYSA-N. The full InChI is InChI=1S/C17H23N3O2/c21-17(15-4-7-22-12-15)20-10-14-3-6-19(16(14)11-20)9-13-2-1-5-18-8-13/h1-2,5,8,14-16H,3-4,6-7,9-12H2/t14-,15?,16+/m0/s1.
What are the key properties of [(3aS,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(oxolan-3-yl)methanone?
[(3aS,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(oxolan-3-yl)methanone has a molecular weight of 301.39 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(oxolan-3-yl)methanone is sourced from PubChem (CID 131656647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).