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

C16H20N4O — CID 103198031

IUPAC2-amino-3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-2-phenylpropanenitrile
SMILESN#CC(N)(CN1CCCC2C(=O)NCC21)c1ccccc1
InChIInChI=1S/C16H20N4O/c17-10-16(18,12-5-2-1-3-6-12)11-20-8-4-7-13-14(20)9-19-15(13)21/h1-3,5-6,13-14H,4,7-9,11,18H2,(H,19,21)
InChIKeyZCXGSQVSPYFGTD-UHFFFAOYSA-N
MW284.36 g/mol
LogP0.57
Rot. Bonds3

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

2-amino-3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-2-phenylpropanenitrile (PubChem CID 103198031) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-amino-3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-2-phenylpropanenitrile.

Molecular Properties

Compound Name2-amino-3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-2-phenylpropanenitrile
PubChem CID103198031
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name2-amino-3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-2-phenylpropanenitrile
SMILESN#CC(N)(CN1CCCC2C(=O)NCC21)c1ccccc1
InChIInChI=1S/C16H20N4O/c17-10-16(18,12-5-2-1-3-6-12)11-20-8-4-7-13-14(20)9-19-15(13)21/h1-3,5-6,13-14H,4,7-9,11,18H2,(H,19,21)
InChIKeyZCXGSQVSPYFGTD-UHFFFAOYSA-N
XLogP0.57
TPSA82.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[3-[2-[2-cyano-(S)-pyrrolidin-1-yl]-2-oxoethylamino]-3-methyl-1-oxobutyl]-1,3-dihydroisoindole
CID 10383508
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CID 11581458
3-[2-(2-cyano-(S)-pyrrolidin-1-yl)-2-oxoethylamino]-N-(1-methyl-1-phenylethyl)propionamide
CID 11702902
(2S)-1-[(2S)-2-amino-4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)butanoyl]pyrrolidine-2-carbonitrile
CID 23646025
2-[3-[2-[2-Cyano-(S)-pyrrolidin-1-yl]-2-oxoethylamino]-4-methyl-1-oxopentyl]-1,2,3,4-tetrahydroisoquinoline
CID 11494684
3-[2-(2-cyano-(S)-pyrrolidin-1-yl)-2-oxoethylamino]-N-(2-methyl-1-phenylpropyl)propionamide
CID 11703158
(2S)-1-{[(2S,4S)-4-(2,3-dihydro-1H-isoindol-2-ylcarbonyl)pyrrolidin-2-yl]carbonyl}pyrrolidine-2-carbonitrile
CID 16223560
3-[((S)-3-Amino-4-oxo-4-piperidin-1-yl-butylamino)-methyl]-benzonitrile
CID 11449442
(S)-3-Amino-N-benzyl-4-((S)-2-cyano-pyrrolidin-1-yl)-4-oxo-butyramide
CID 24784674
(S)-3-Amino-4-((S)-2-cyano-pyrrolidin-1-yl)-4-oxo-N-(1-phenyl-propyl)-butyramide
CID 24784676
(S)-3-Amino-4-((S)-2-cyano-pyrrolidin-1-yl)-N-(2,2-dimethyl-1-phenyl-propyl)-4-oxo-butyramide
CID 24784677
(S)-3-Amino-4-((S)-2-cyano-pyrrolidin-1-yl)-N-(2-methyl-1-phenyl-propyl)-4-oxo-butyramide
CID 24784918

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-2-phenylpropanenitrile?
The IUPAC name of 2-amino-3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-2-phenylpropanenitrile (CID 103198031) is 2-amino-3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-2-phenylpropanenitrile.
What is the SMILES notation for 2-amino-3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-2-phenylpropanenitrile?
The canonical SMILES for 2-amino-3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-2-phenylpropanenitrile is N#CC(N)(CN1CCCC2C(=O)NCC21)c1ccccc1.
What is the InChIKey of 2-amino-3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-2-phenylpropanenitrile?
The InChIKey is ZCXGSQVSPYFGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c17-10-16(18,12-5-2-1-3-6-12)11-20-8-4-7-13-14(20)9-19-15(13)21/h1-3,5-6,13-14H,4,7-9,11,18H2,(H,19,21).
What are the key properties of 2-amino-3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-2-phenylpropanenitrile?
2-amino-3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-2-phenylpropanenitrile has a molecular weight of 284.36 g/mol, XLogP of 0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-2-phenylpropanenitrile is sourced from PubChem (CID 103198031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).