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

C15H17N3O — CID 103195728

IUPAC2-[(5-oxo-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1CN1CC2NCCCC2C1=O
InChIInChI=1S/C15H17N3O/c16-8-11-4-1-2-5-12(11)9-18-10-14-13(15(18)19)6-3-7-17-14/h1-2,4-5,13-14,17H,3,6-7,9-10H2
InChIKeyDXRORYPYAOKGKO-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.27
Rot. Bonds2

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

2-[(5-oxo-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl)methyl]benzonitrile (PubChem CID 103195728) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-[(5-oxo-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(5-oxo-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl)methyl]benzonitrile
PubChem CID103195728
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC Name2-[(5-oxo-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1CN1CC2NCCCC2C1=O
InChIInChI=1S/C15H17N3O/c16-8-11-4-1-2-5-12(11)9-18-10-14-13(15(18)19)6-3-7-17-14/h1-2,4-5,13-14,17H,3,6-7,9-10H2
InChIKeyDXRORYPYAOKGKO-UHFFFAOYSA-N
XLogP1.27
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

6-[(2,5-dichlorophenyl)methyl]-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-5-one
CID 103195679
3-chloro-4-[(5-oxo-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl)methyl]benzamide
CID 103195913
6-[(3-methoxyphenyl)methyl]-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-5-one
CID 103195894
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)benzonitrile
CID 102680906
2-[(1-oxo-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile
CID 45074320
2-(1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrimidin-4-ylmethyl)benzonitrile
CID 66633852
2-[[3-[(2-cyanophenyl)methyl]-4,5-dimethyl-2-oxoimidazol-1-yl]methyl]benzonitrile
CID 67586386
1-(2-cyanophenyl)-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]methanesulfonamide
CID 104972605
6-(2-propan-2-yloxyethyl)-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-5-one
CID 103195974
2-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidin-1-yl]acetonitrile
CID 75156844
2-[(1-oxo-2,8-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile
CID 45074383
2-[(3-methylpiperazin-1-yl)sulfonylmethyl]benzonitrile
CID 65449385

Frequently Asked Questions

What is the IUPAC name of 2-[(5-oxo-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl)methyl]benzonitrile?
The IUPAC name of 2-[(5-oxo-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl)methyl]benzonitrile (CID 103195728) is 2-[(5-oxo-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(5-oxo-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(5-oxo-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl)methyl]benzonitrile is N#Cc1ccccc1CN1CC2NCCCC2C1=O.
What is the InChIKey of 2-[(5-oxo-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl)methyl]benzonitrile?
The InChIKey is DXRORYPYAOKGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O/c16-8-11-4-1-2-5-12(11)9-18-10-14-13(15(18)19)6-3-7-17-14/h1-2,4-5,13-14,17H,3,6-7,9-10H2.
What are the key properties of 2-[(5-oxo-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl)methyl]benzonitrile?
2-[(5-oxo-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl)methyl]benzonitrile has a molecular weight of 255.32 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-oxo-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl)methyl]benzonitrile is sourced from PubChem (CID 103195728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).