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

C18H25N3O2 — CID 97386510

IUPAC[(3aS,6aS)-1-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CC[C@H]2[C@@H]1CCN2Cc1ccccn1
InChIInChI=1S/C18H25N3O2/c22-18(14-6-11-23-12-7-14)21-10-5-16-17(21)4-9-20(16)13-15-3-1-2-8-19-15/h1-3,8,14,16-17H,4-7,9-13H2/t16-,17-/m0/s1
InChIKeyQBZZIQLVHYUJEC-IRXDYDNUSA-N
MW315.42 g/mol
LogP1.68
Rot. Bonds3

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

[(3aS,6aS)-1-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(oxan-4-yl)methanone (PubChem CID 97386510) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is [(3aS,6aS)-1-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[(3aS,6aS)-1-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(oxan-4-yl)methanone
PubChem CID97386510
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name[(3aS,6aS)-1-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CC[C@H]2[C@@H]1CCN2Cc1ccccn1
InChIInChI=1S/C18H25N3O2/c22-18(14-6-11-23-12-7-14)21-10-5-16-17(21)4-9-20(16)13-15-3-1-2-8-19-15/h1-3,8,14,16-17H,4-7,9-13H2/t16-,17-/m0/s1
InChIKeyQBZZIQLVHYUJEC-IRXDYDNUSA-N
XLogP1.68
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3aS,6aS)-1-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 97386430
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-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2-methylfuran-3-yl)methanone
CID 124806761
[1-(oxan-4-yl)piperidin-4-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 118771316
2-[[2-[1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;tetrahydrochloride
CID 138112738
(3aR,6aS)-1-(furan-3-ylmethyl)-4-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 124804817
oxan-4-yl-[(3R)-3-(pyridin-2-ylmethyl)piperidin-1-yl]methanone
CID 95845794
[(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
(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
oxan-4-yl-[9-(pyridin-2-ylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]methanone
CID 133144937
(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
4-[(2S,3R)-1-(pyridin-2-ylmethyl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]morpholine;tris(2,2,2-trifluoroacetic acid)
CID 171694399

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-1-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(oxan-4-yl)methanone?
The IUPAC name of [(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) is [(3aS,6aS)-1-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [(3aS,6aS)-1-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [(3aS,6aS)-1-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(oxan-4-yl)methanone is O=C(C1CCOCC1)N1CC[C@H]2[C@@H]1CCN2Cc1ccccn1.
What is the InChIKey of [(3aS,6aS)-1-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(oxan-4-yl)methanone?
The InChIKey is QBZZIQLVHYUJEC-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H25N3O2/c22-18(14-6-11-23-12-7-14)21-10-5-16-17(21)4-9-20(16)13-15-3-1-2-8-19-15/h1-3,8,14,16-17H,4-7,9-13H2/t16-,17-/m0/s1.
What are the key properties of [(3aS,6aS)-1-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(oxan-4-yl)methanone?
[(3aS,6aS)-1-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(oxan-4-yl)methanone has a molecular weight of 315.42 g/mol, XLogP of 1.68, 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-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 97386510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).