[(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

C19H23N3O2 — CID 124793090

IUPAC[(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
SMILESCc1cc(C(=O)N2CC[C@@H]3[C@@H]2CCN3Cc2cccnc2)c(C)o1
InChIInChI=1S/C19H23N3O2/c1-13-10-16(14(2)24-13)19(23)22-9-6-17-18(22)5-8-21(17)12-15-4-3-7-20-11-15/h3-4,7,10-11,17-18H,5-6,8-9,12H2,1-2H3/t17-,18+/m1/s1
InChIKeyZCILQIZYSOFGBR-MSOLQXFVSA-N
MW325.41 g/mol
LogP2.78
Rot. Bonds3

About [(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

[(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 (PubChem CID 124793090) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID124793090
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name[(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
SMILESCc1cc(C(=O)N2CC[C@@H]3[C@@H]2CCN3Cc2cccnc2)c(C)o1
InChIInChI=1S/C19H23N3O2/c1-13-10-16(14(2)24-13)19(23)22-9-6-17-18(22)5-8-21(17)12-15-4-3-7-20-11-15/h3-4,7,10-11,17-18H,5-6,8-9,12H2,1-2H3/t17-,18+/m1/s1
InChIKeyZCILQIZYSOFGBR-MSOLQXFVSA-N
XLogP2.78
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(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 with MolForge

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Related Compounds

[(3aS,6aR)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-pyridazin-4-ylmethanone
CID 124792589
[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 97458977
[(3aR,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-fluoro-4-pyridinyl)methanone;tris(2,2,2-trifluoroacetic acid)
CID 155823764
[(3aS,6aR)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-thiophen-3-ylmethanone
CID 124792616
(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
(2,5-dimethylfuran-3-yl)-[(2R,3R)-3-prop-2-enoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone
CID 124809911
[(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
1-[(3aS,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-2-ylethanone
CID 97362588
[(3aR,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2-fluoro-4-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 155865153
[(4aR,7aS)-6,6-dioxo-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methylfuran-3-yl)methanone
CID 70746105
(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1cc(C(=O)N2CC[C@@H]3[C@@H]2CCN3Cc2cccnc2)c(C)o1.
What is the InChIKey of [(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?
The InChIKey is ZCILQIZYSOFGBR-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-13-10-16(14(2)24-13)19(23)22-9-6-17-18(22)5-8-21(17)12-15-4-3-7-20-11-15/h3-4,7,10-11,17-18H,5-6,8-9,12H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 325.41 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 124793090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).