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

C17H21N3O — CID 97378577

IUPAC(3aR,6aS)-4-(furan-3-ylmethyl)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
SMILESc1cncc(CN2CC[C@@H]3[C@@H]2CCN3Cc2ccoc2)c1
InChIInChI=1S/C17H21N3O/c1-2-14(10-18-6-1)11-19-7-3-17-16(19)4-8-20(17)12-15-5-9-21-13-15/h1-2,5-6,9-10,13,16-17H,3-4,7-8,11-12H2/t16-,17+/m0/s1
InChIKeyXEBKOEJBUBNAGX-DLBZAZTESA-N
MW283.37 g/mol
LogP2.52
Rot. Bonds4

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

(3aR,6aS)-4-(furan-3-ylmethyl)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole (PubChem CID 97378577) has the molecular formula C17H21N3O and a molecular weight of 283.37 g/mol. Its IUPAC name is (3aR,6aS)-4-(furan-3-ylmethyl)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-4-(furan-3-ylmethyl)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
PubChem CID97378577
Molecular FormulaC17H21N3O
Molecular Weight283.37 g/mol
Exact Mass283.17
IUPAC Name(3aR,6aS)-4-(furan-3-ylmethyl)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
SMILESc1cncc(CN2CC[C@@H]3[C@@H]2CCN3Cc2ccoc2)c1
InChIInChI=1S/C17H21N3O/c1-2-14(10-18-6-1)11-19-7-3-17-16(19)4-8-20(17)12-15-5-9-21-13-15/h1-2,5-6,9-10,13,16-17H,3-4,7-8,11-12H2/t16-,17+/m0/s1
InChIKeyXEBKOEJBUBNAGX-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)-4-(furan-3-ylmethyl)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole with MolForge

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Related Compounds

(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
(2S,3S)-1-(furan-3-ylmethyl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol
CID 97384253
(3aR,6aS)-1-(furan-3-ylmethyl)-4-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 124804817
(3aR,6aS)-4-[(5-methylthiophen-2-yl)methyl]-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 97459194
(3aS,6aR)-4-[(5-methylthiophen-2-yl)methyl]-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 124812700
(3aS,6aR)-4-[(5-methylfuran-2-yl)methyl]-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 124812825
[(3aR,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 171693486
(4aS,7S,7aR)-4-(furan-3-ylmethyl)-7-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97423402
(3aS,6aR)-4-[(2-methoxy-3-pyridinyl)methyl]-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 124789644
(5aS,9aR)-7-(furan-3-ylmethyl)-1-methyl-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione
CID 146070067
2-(furan-3-ylmethyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 131697594
[(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 (3aR,6aS)-4-(furan-3-ylmethyl)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The IUPAC name of (3aR,6aS)-4-(furan-3-ylmethyl)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole (CID 97378577) is (3aR,6aS)-4-(furan-3-ylmethyl)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole.
What is the SMILES notation for (3aR,6aS)-4-(furan-3-ylmethyl)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The canonical SMILES for (3aR,6aS)-4-(furan-3-ylmethyl)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole is c1cncc(CN2CC[C@@H]3[C@@H]2CCN3Cc2ccoc2)c1.
What is the InChIKey of (3aR,6aS)-4-(furan-3-ylmethyl)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The InChIKey is XEBKOEJBUBNAGX-DLBZAZTESA-N. The full InChI is InChI=1S/C17H21N3O/c1-2-14(10-18-6-1)11-19-7-3-17-16(19)4-8-20(17)12-15-5-9-21-13-15/h1-2,5-6,9-10,13,16-17H,3-4,7-8,11-12H2/t16-,17+/m0/s1.
What are the key properties of (3aR,6aS)-4-(furan-3-ylmethyl)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
(3aR,6aS)-4-(furan-3-ylmethyl)-1-(pyridin-3-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)-4-(furan-3-ylmethyl)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole is sourced from PubChem (CID 97378577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).