3-[[(3aR,7aR)-5-oxo-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile

C20H20N4O — CID 124915792

IUPAC3-[[(3aR,7aR)-5-oxo-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CC[C@@H]3[C@H]2CCC(=O)N3c2cccnc2)c1
InChIInChI=1S/C20H20N4O/c21-12-15-3-1-4-16(11-15)14-23-10-8-19-18(23)6-7-20(25)24(19)17-5-2-9-22-13-17/h1-5,9,11,13,18-19H,6-8,10,14H2/t18-,19-/m1/s1
InChIKeyVUXAGBUHIJCOBI-RTBURBONSA-N
MW332.41 g/mol
LogP2.72
Rot. Bonds3

About 3-[[(3aR,7aR)-5-oxo-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile

3-[[(3aR,7aR)-5-oxo-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile (PubChem CID 124915792) has the molecular formula C20H20N4O and a molecular weight of 332.41 g/mol. Its IUPAC name is 3-[[(3aR,7aR)-5-oxo-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(3aR,7aR)-5-oxo-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile
PubChem CID124915792
Molecular FormulaC20H20N4O
Molecular Weight332.41 g/mol
Exact Mass332.16
IUPAC Name3-[[(3aR,7aR)-5-oxo-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CC[C@@H]3[C@H]2CCC(=O)N3c2cccnc2)c1
InChIInChI=1S/C20H20N4O/c21-12-15-3-1-4-16(11-15)14-23-10-8-19-18(23)6-7-20(25)24(19)17-5-2-9-22-13-17/h1-5,9,11,13,18-19H,6-8,10,14H2/t18-,19-/m1/s1
InChIKeyVUXAGBUHIJCOBI-RTBURBONSA-N
XLogP2.72
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[[(3aR,7aR)-5-oxo-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460955
3-[(4-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)methyl]benzonitrile
CID 118750626
3-[[(3aS,6aR)-4-ethyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile
CID 98777131
3-[[(3aR,6aS)-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]benzonitrile
CID 97458898
3-[[(3aR,6aS)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile
CID 124784478
(3aR,7aR)-1-(5-ethylpyrimidin-2-yl)-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 124835905
(3aS,7aS)-1-(5-ethylpyrimidin-2-yl)-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 98777510
3-[[(3aR,6aS)-5-oxo-4-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile
CID 124808603
3-[[(3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
CID 155823582
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)benzonitrile
CID 43408898
3-[(3aR,7aR)-5-oxo-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carbonyl]benzonitrile
CID 124784609
(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

Frequently Asked Questions

What is the IUPAC name of 3-[[(3aR,7aR)-5-oxo-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[(3aR,7aR)-5-oxo-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile (CID 124915792) is 3-[[(3aR,7aR)-5-oxo-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[(3aR,7aR)-5-oxo-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[(3aR,7aR)-5-oxo-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile is N#Cc1cccc(CN2CC[C@@H]3[C@H]2CCC(=O)N3c2cccnc2)c1.
What is the InChIKey of 3-[[(3aR,7aR)-5-oxo-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile?
The InChIKey is VUXAGBUHIJCOBI-RTBURBONSA-N. The full InChI is InChI=1S/C20H20N4O/c21-12-15-3-1-4-16(11-15)14-23-10-8-19-18(23)6-7-20(25)24(19)17-5-2-9-22-13-17/h1-5,9,11,13,18-19H,6-8,10,14H2/t18-,19-/m1/s1.
What are the key properties of 3-[[(3aR,7aR)-5-oxo-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile?
3-[[(3aR,7aR)-5-oxo-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile has a molecular weight of 332.41 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3aR,7aR)-5-oxo-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 124915792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).