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

C18H23N3O — CID 124812825

IUPAC(3aS,6aR)-4-[(5-methylfuran-2-yl)methyl]-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
SMILESCc1ccc(CN2CC[C@@H]3[C@@H]2CCN3Cc2cccnc2)o1
InChIInChI=1S/C18H23N3O/c1-14-4-5-16(22-14)13-21-10-7-17-18(21)6-9-20(17)12-15-3-2-8-19-11-15/h2-5,8,11,17-18H,6-7,9-10,12-13H2,1H3/t17-,18+/m1/s1
InChIKeyGCUKDJMNKKAZRF-MSOLQXFVSA-N
MW297.40 g/mol
LogP2.83
Rot. Bonds4

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

(3aS,6aR)-4-[(5-methylfuran-2-yl)methyl]-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole (PubChem CID 124812825) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is (3aS,6aR)-4-[(5-methylfuran-2-yl)methyl]-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-4-[(5-methylfuran-2-yl)methyl]-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
PubChem CID124812825
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name(3aS,6aR)-4-[(5-methylfuran-2-yl)methyl]-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
SMILESCc1ccc(CN2CC[C@@H]3[C@@H]2CCN3Cc2cccnc2)o1
InChIInChI=1S/C18H23N3O/c1-14-4-5-16(22-14)13-21-10-7-17-18(21)6-9-20(17)12-15-3-2-8-19-11-15/h2-5,8,11,17-18H,6-7,9-10,12-13H2,1H3/t17-,18+/m1/s1
InChIKeyGCUKDJMNKKAZRF-MSOLQXFVSA-N
XLogP2.83
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 124814237
(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
(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
(3aR,6aS)-4-(furan-3-ylmethyl)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 97378577
(4S,4aS,7aS)-4-methoxy-1-[(5-methylfuran-2-yl)methyl]-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 171696198
4-[(2S,3R)-1-[(5-methylfuran-2-yl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]morpholine;tris(2,2,2-trifluoroacetic acid)
CID 127023612
(2R,4R)-1-[(5-methylfuran-2-yl)methyl]-4-[methyl(pyridin-3-ylmethyl)amino]piperidine-2-carboxylic acid
CID 97415912
[(3aS,6aR)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 124793090
(3aR,7aR)-1-[(4,5-dimethylfuran-2-yl)methyl]-4-(pyridin-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 124796891
(3aS,6aR)-4-[(5-methylfuran-2-yl)methyl]-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 124815874
(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
(3aS,5R,7aS)-1-[(5-methylfuran-2-yl)methyl]-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 124813078

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-4-[(5-methylfuran-2-yl)methyl]-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The IUPAC name of (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) is (3aS,6aR)-4-[(5-methylfuran-2-yl)methyl]-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole.
What is the SMILES notation for (3aS,6aR)-4-[(5-methylfuran-2-yl)methyl]-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The canonical SMILES for (3aS,6aR)-4-[(5-methylfuran-2-yl)methyl]-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole is Cc1ccc(CN2CC[C@@H]3[C@@H]2CCN3Cc2cccnc2)o1.
What is the InChIKey of (3aS,6aR)-4-[(5-methylfuran-2-yl)methyl]-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The InChIKey is GCUKDJMNKKAZRF-MSOLQXFVSA-N. The full InChI is InChI=1S/C18H23N3O/c1-14-4-5-16(22-14)13-21-10-7-17-18(21)6-9-20(17)12-15-3-2-8-19-11-15/h2-5,8,11,17-18H,6-7,9-10,12-13H2,1H3/t17-,18+/m1/s1.
What are the key properties of (3aS,6aR)-4-[(5-methylfuran-2-yl)methyl]-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
(3aS,6aR)-4-[(5-methylfuran-2-yl)methyl]-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole has a molecular weight of 297.40 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-4-[(5-methylfuran-2-yl)methyl]-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole is sourced from PubChem (CID 124812825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).