2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(3-cyanophenyl)acetamide

C16H20N4O — CID 102681426

IUPAC2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(3-cyanophenyl)acetamide
SMILESN#Cc1cccc(NC(=O)CN2CCCC3CNCC32)c1
InChIInChI=1S/C16H20N4O/c17-8-12-3-1-5-14(7-12)19-16(21)11-20-6-2-4-13-9-18-10-15(13)20/h1,3,5,7,13,15,18H,2,4,6,9-11H2,(H,19,21)
InChIKeyQWGAKYDGPRSVIL-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.18
Rot. Bonds3

About 2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(3-cyanophenyl)acetamide

2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(3-cyanophenyl)acetamide (PubChem CID 102681426) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(3-cyanophenyl)acetamide.

Molecular Properties

Compound Name2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(3-cyanophenyl)acetamide
PubChem CID102681426
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(3-cyanophenyl)acetamide
SMILESN#Cc1cccc(NC(=O)CN2CCCC3CNCC32)c1
InChIInChI=1S/C16H20N4O/c17-8-12-3-1-5-14(7-12)19-16(21)11-20-6-2-4-13-9-18-10-15(13)20/h1,3,5,7,13,15,18H,2,4,6,9-11H2,(H,19,21)
InChIKeyQWGAKYDGPRSVIL-UHFFFAOYSA-N
XLogP1.18
TPSA68.16 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 ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(3-chlorophenyl)acetamide
CID 102681612
N-(3-cyanophenyl)-2-[2-(hydroxymethyl)piperidin-1-yl]acetamide
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CID 11940583
N-(3-cyanophenyl)-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]acetamide
CID 8972880
N-(3-cyanophenyl)-2-[(3S)-3-hydroxypiperidin-1-yl]acetamide
CID 107226088
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CID 8835103
N-(3-cyanophenyl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 51172231
N-(3-cyanophenyl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 8835101
3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-phenylpropanamide
CID 102681637
1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-3-carboxamide
CID 43176765
N-(3-cyanophenyl)-2-(2,4-dimethylpyrrolidin-1-yl)acetamide
CID 115644362
N-(3-cyanophenyl)-3-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]propanamide
CID 86953269

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(3-cyanophenyl)acetamide?
The IUPAC name of 2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(3-cyanophenyl)acetamide (CID 102681426) is 2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(3-cyanophenyl)acetamide.
What is the SMILES notation for 2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(3-cyanophenyl)acetamide?
The canonical SMILES for 2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(3-cyanophenyl)acetamide is N#Cc1cccc(NC(=O)CN2CCCC3CNCC32)c1.
What is the InChIKey of 2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(3-cyanophenyl)acetamide?
The InChIKey is QWGAKYDGPRSVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c17-8-12-3-1-5-14(7-12)19-16(21)11-20-6-2-4-13-9-18-10-15(13)20/h1,3,5,7,13,15,18H,2,4,6,9-11H2,(H,19,21).
What are the key properties of 2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(3-cyanophenyl)acetamide?
2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(3-cyanophenyl)acetamide has a molecular weight of 284.36 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(3-cyanophenyl)acetamide is sourced from PubChem (CID 102681426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).