(3aR,6aS)-1-(furan-3-ylmethyl)-4-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole

C17H21N3O — CID 124804817

IUPAC(3aR,6aS)-1-(furan-3-ylmethyl)-4-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
SMILESc1ccc(CN2CC[C@H]3[C@H]2CCN3Cc2ccoc2)nc1
InChIInChI=1S/C17H21N3O/c1-2-7-18-15(3-1)12-20-9-5-16-17(20)4-8-19(16)11-14-6-10-21-13-14/h1-3,6-7,10,13,16-17H,4-5,8-9,11-12H2/t16-,17+/m0/s1
InChIKeyWNCFHEYSXVRNPV-DLBZAZTESA-N
MW283.37 g/mol
LogP2.52
Rot. Bonds4

About (3aR,6aS)-1-(furan-3-ylmethyl)-4-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole

(3aR,6aS)-1-(furan-3-ylmethyl)-4-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole (PubChem CID 124804817) has the molecular formula C17H21N3O and a molecular weight of 283.37 g/mol. Its IUPAC name is (3aR,6aS)-1-(furan-3-ylmethyl)-4-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-1-(furan-3-ylmethyl)-4-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
PubChem CID124804817
Molecular FormulaC17H21N3O
Molecular Weight283.37 g/mol
Exact Mass283.17
IUPAC Name(3aR,6aS)-1-(furan-3-ylmethyl)-4-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
SMILESc1ccc(CN2CC[C@H]3[C@H]2CCN3Cc2ccoc2)nc1
InChIInChI=1S/C17H21N3O/c1-2-7-18-15(3-1)12-20-9-5-16-17(20)4-8-19(16)11-14-6-10-21-13-14/h1-3,6-7,10,13,16-17H,4-5,8-9,11-12H2/t16-,17+/m0/s1
InChIKeyWNCFHEYSXVRNPV-DLBZAZTESA-N
XLogP2.52
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,6aS)-1-(furan-3-ylmethyl)-4-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole with MolForge

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Related Compounds

(3aR,6aS)-4-(furan-3-ylmethyl)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 97378577
2-[[2-[1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;tetrahydrochloride
CID 138112738
(3aS,6aS)-1-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 97386430
(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
(2S,3aR,6aR)-4-(furan-3-ylmethyl)-N-methyl-N-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
CID 124820150
2-pyridin-2-yl-6-[[2-[1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine
CID 132534708
[(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
[(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
(3aS,6aS)-1-(furan-3-ylmethyl)-4-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 98819488
2-[(2-ethylazetidin-1-yl)methyl]pyridine
CID 130678024
(3aS,6aR)-1-(furan-3-ylmethyl)-4-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 124806692
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

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-1-(furan-3-ylmethyl)-4-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The IUPAC name of (3aR,6aS)-1-(furan-3-ylmethyl)-4-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole (CID 124804817) is (3aR,6aS)-1-(furan-3-ylmethyl)-4-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole.
What is the SMILES notation for (3aR,6aS)-1-(furan-3-ylmethyl)-4-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The canonical SMILES for (3aR,6aS)-1-(furan-3-ylmethyl)-4-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole is c1ccc(CN2CC[C@H]3[C@H]2CCN3Cc2ccoc2)nc1.
What is the InChIKey of (3aR,6aS)-1-(furan-3-ylmethyl)-4-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The InChIKey is WNCFHEYSXVRNPV-DLBZAZTESA-N. The full InChI is InChI=1S/C17H21N3O/c1-2-7-18-15(3-1)12-20-9-5-16-17(20)4-8-19(16)11-14-6-10-21-13-14/h1-3,6-7,10,13,16-17H,4-5,8-9,11-12H2/t16-,17+/m0/s1.
What are the key properties of (3aR,6aS)-1-(furan-3-ylmethyl)-4-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
(3aR,6aS)-1-(furan-3-ylmethyl)-4-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole has a molecular weight of 283.37 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-1-(furan-3-ylmethyl)-4-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole is sourced from PubChem (CID 124804817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).