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

C16H23N3O — CID 102681637

IUPAC3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-phenylpropanamide
SMILESO=C(CCN1CCCC2CNCC21)Nc1ccccc1
InChIInChI=1S/C16H23N3O/c20-16(18-14-6-2-1-3-7-14)8-10-19-9-4-5-13-11-17-12-15(13)19/h1-3,6-7,13,15,17H,4-5,8-12H2,(H,18,20)
InChIKeyNAVXZQVFQVSKLC-UHFFFAOYSA-N
MW273.38 g/mol
LogP1.70
Rot. Bonds4

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

3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-phenylpropanamide (PubChem CID 102681637) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-phenylpropanamide.

Molecular Properties

Compound Name3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-phenylpropanamide
PubChem CID102681637
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-phenylpropanamide
SMILESO=C(CCN1CCCC2CNCC21)Nc1ccccc1
InChIInChI=1S/C16H23N3O/c20-16(18-14-6-2-1-3-7-14)8-10-19-9-4-5-13-11-17-12-15(13)19/h1-3,6-7,13,15,17H,4-5,8-12H2,(H,18,20)
InChIKeyNAVXZQVFQVSKLC-UHFFFAOYSA-N
XLogP1.70
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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
2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(3-cyanophenyl)acetamide
CID 102681426
3-[(3S)-3-methylpiperidin-1-yl]-N-phenylpropanamide
CID 739976
N-phenyl-3-[(2S)-2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]propanamide
CID 95143189
2-[(4aR,8R,8aS)-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-phenylacetamide
CID 100848339
3-[2-(1-aminoethyl)piperidin-1-yl]-N-phenylpropanamide;hydrochloride
CID 119911160
1-[3-(4-carbamoylanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid
CID 119909344
2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(3-chloro-2-methylphenyl)acetamide
CID 102681522
1-[3-(4-chloroanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid
CID 122099678
N-(4-carbamothioylphenyl)-3-(2-methylpyrrolidin-1-yl)propanamide
CID 60973340
N-phenyl-2-(2-phenylpyrrolidin-1-yl)acetamide
CID 18137699
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-phenylpropan-1-one
CID 62613737

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-phenylpropanamide?
The IUPAC name of 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-phenylpropanamide (CID 102681637) is 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-phenylpropanamide.
What is the SMILES notation for 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-phenylpropanamide?
The canonical SMILES for 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-phenylpropanamide is O=C(CCN1CCCC2CNCC21)Nc1ccccc1.
What is the InChIKey of 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-phenylpropanamide?
The InChIKey is NAVXZQVFQVSKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c20-16(18-14-6-2-1-3-7-14)8-10-19-9-4-5-13-11-17-12-15(13)19/h1-3,6-7,13,15,17H,4-5,8-12H2,(H,18,20).
What are the key properties of 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-phenylpropanamide?
3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-phenylpropanamide has a molecular weight of 273.38 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-phenylpropanamide is sourced from PubChem (CID 102681637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).