(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

C20H25N3O2 — CID 124796891

IUPAC(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
SMILESCc1cc(CN2CC[C@@H]3[C@H]2CCC(=O)N3Cc2cccnc2)oc1C
InChIInChI=1S/C20H25N3O2/c1-14-10-17(25-15(14)2)13-22-9-7-19-18(22)5-6-20(24)23(19)12-16-4-3-8-21-11-16/h3-4,8,10-11,18-19H,5-7,9,12-13H2,1-2H3/t18-,19-/m1/s1
InChIKeyGNUMKDAYVGAZDV-RTBURBONSA-N
MW339.44 g/mol
LogP3.06
Rot. Bonds4

About (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

(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 (PubChem CID 124796891) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124796891
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name(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
SMILESCc1cc(CN2CC[C@@H]3[C@H]2CCC(=O)N3Cc2cccnc2)oc1C
InChIInChI=1S/C20H25N3O2/c1-14-10-17(25-15(14)2)13-22-9-7-19-18(22)5-6-20(24)23(19)12-16-4-3-8-21-11-16/h3-4,8,10-11,18-19H,5-7,9,12-13H2,1-2H3/t18-,19-/m1/s1
InChIKeyGNUMKDAYVGAZDV-RTBURBONSA-N
XLogP3.06
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(3aR,7aR)-4-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97422953
(3aR,7aR)-1-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97379309
(3aR,7aR)-4-(pyridin-3-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 124792433
(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
(3aS,6aS)-4-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131685698
(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
(3aR,7aR)-1-(furan-2-ylmethyl)-4-(pyridin-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97379334
(3aR,7aR)-1-(oxane-4-carbonyl)-4-(pyridin-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 124813186
5-methyl-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
CID 132597790
(3aR,7aR)-4-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155835107
(3aR,7aR)-1-[(5-methylthiophen-2-yl)methyl]-4-(pyridin-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97422956
(3aR,6aS)-4-(furan-3-ylmethyl)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 97378577

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(CN2CC[C@@H]3[C@H]2CCC(=O)N3Cc2cccnc2)oc1C.
What is the InChIKey of (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?
The InChIKey is GNUMKDAYVGAZDV-RTBURBONSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-14-10-17(25-15(14)2)13-22-9-7-19-18(22)5-6-20(24)23(19)12-16-4-3-8-21-11-16/h3-4,8,10-11,18-19H,5-7,9,12-13H2,1-2H3/t18-,19-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 339.44 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124796891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).