(3aR,7aR)-1-(oxolan-3-yl)-4-(pyridin-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one

C17H23N3O2 — CID 133141124

IUPAC(3aR,7aR)-1-(oxolan-3-yl)-4-(pyridin-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESO=C1CC[C@@H]2[C@@H](CCN2C2CCOC2)N1Cc1ccncc1
InChIInChI=1S/C17H23N3O2/c21-17-2-1-15-16(5-9-19(15)14-6-10-22-12-14)20(17)11-13-3-7-18-8-4-13/h3-4,7-8,14-16H,1-2,5-6,9-12H2/t14?,15-,16-/m1/s1
InChIKeyCASHZOMKZVQZLY-ANGDWKNPSA-N
MW301.39 g/mol
LogP1.44
Rot. Bonds3

About (3aR,7aR)-1-(oxolan-3-yl)-4-(pyridin-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one

(3aR,7aR)-1-(oxolan-3-yl)-4-(pyridin-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (PubChem CID 133141124) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is (3aR,7aR)-1-(oxolan-3-yl)-4-(pyridin-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(3aR,7aR)-1-(oxolan-3-yl)-4-(pyridin-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
PubChem CID133141124
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name(3aR,7aR)-1-(oxolan-3-yl)-4-(pyridin-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESO=C1CC[C@@H]2[C@@H](CCN2C2CCOC2)N1Cc1ccncc1
InChIInChI=1S/C17H23N3O2/c21-17-2-1-15-16(5-9-19(15)14-6-10-22-12-14)20(17)11-13-3-7-18-8-4-13/h3-4,7-8,14-16H,1-2,5-6,9-12H2/t14?,15-,16-/m1/s1
InChIKeyCASHZOMKZVQZLY-ANGDWKNPSA-N
XLogP1.44
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,7aR)-1-(oxolan-3-yl)-4-(pyridin-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one with MolForge

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Related Compounds

(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-[(5-methylthiophen-2-yl)methyl]-4-(pyridin-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97422956
(4aR,7aR)-6-(oxan-4-yl)-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97413240
(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
(2S)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxylic acid
CID 10560862
5-phenyl-1-(pyridin-4-ylmethyl)pyrrolidin-2-one
CID 173311481
(3aS,6aS)-4-[(4-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131685676
(3aS,7aS)-1-(5-methyl-1,2-oxazole-3-carbonyl)-4-(pyridin-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155862590
(5S)-1-benzyl-5-[(2R)-oxiran-2-yl]pyrrolidin-2-one
CID 18641408
(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
8-(oxolane-3-carbonyl)-1-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one
CID 131650236
(3S)-3-amino-1-(pyridin-4-ylmethyl)piperidine-2,6-dione
CID 39221150

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-1-(oxolan-3-yl)-4-(pyridin-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The IUPAC name of (3aR,7aR)-1-(oxolan-3-yl)-4-(pyridin-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (CID 133141124) is (3aR,7aR)-1-(oxolan-3-yl)-4-(pyridin-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.
What is the SMILES notation for (3aR,7aR)-1-(oxolan-3-yl)-4-(pyridin-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The canonical SMILES for (3aR,7aR)-1-(oxolan-3-yl)-4-(pyridin-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is O=C1CC[C@@H]2[C@@H](CCN2C2CCOC2)N1Cc1ccncc1.
What is the InChIKey of (3aR,7aR)-1-(oxolan-3-yl)-4-(pyridin-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The InChIKey is CASHZOMKZVQZLY-ANGDWKNPSA-N. The full InChI is InChI=1S/C17H23N3O2/c21-17-2-1-15-16(5-9-19(15)14-6-10-22-12-14)20(17)11-13-3-7-18-8-4-13/h3-4,7-8,14-16H,1-2,5-6,9-12H2/t14?,15-,16-/m1/s1.
What are the key properties of (3aR,7aR)-1-(oxolan-3-yl)-4-(pyridin-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
(3aR,7aR)-1-(oxolan-3-yl)-4-(pyridin-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one has a molecular weight of 301.39 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-1-(oxolan-3-yl)-4-(pyridin-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is sourced from PubChem (CID 133141124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).