3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carbonyl)benzamide

C15H19N3O2 — CID 102679149

IUPAC3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carbonyl)benzamide
SMILESNC(=O)c1cccc(C(=O)N2CCCC3CNCC32)c1
InChIInChI=1S/C15H19N3O2/c16-14(19)10-3-1-4-11(7-10)15(20)18-6-2-5-12-8-17-9-13(12)18/h1,3-4,7,12-13,17H,2,5-6,8-9H2,(H2,16,19)
InChIKeyJQRRLIATLDIFPT-UHFFFAOYSA-N
MW273.34 g/mol
LogP0.61
Rot. Bonds2

About 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carbonyl)benzamide

3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carbonyl)benzamide (PubChem CID 102679149) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carbonyl)benzamide.

Molecular Properties

Compound Name3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carbonyl)benzamide
PubChem CID102679149
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carbonyl)benzamide
SMILESNC(=O)c1cccc(C(=O)N2CCCC3CNCC32)c1
InChIInChI=1S/C15H19N3O2/c16-14(19)10-3-1-4-11(7-10)15(20)18-6-2-5-12-8-17-9-13(12)18/h1,3-4,7,12-13,17H,2,5-6,8-9H2,(H2,16,19)
InChIKeyJQRRLIATLDIFPT-UHFFFAOYSA-N
XLogP0.61
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(3,4-dichlorophenyl)methanone
CID 102679214
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(2,6-dihydroxyphenyl)methanone
CID 107690450
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(4-bromo-3-methylphenyl)methanone
CID 102679430
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(3,4,5-trifluorophenyl)methanone
CID 102679028
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl(furan-3-yl)methanone
CID 68603982
(2R)-1-(3-carbamoylbenzoyl)pyrrolidine-2-carboxylic acid
CID 78922123
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(3-methyl-4-nitrophenyl)methanone
CID 102679498
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl(1H-pyrazol-4-yl)methanone
CID 102679170
2-[1-(3-carbamoylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 61372262
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(2-fluoro-3-methylphenyl)methanone
CID 102679421
(3-aminophenyl)-(2-cyclohexylpyrrolidin-1-yl)methanone;hydrochloride
CID 119721797
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3,4-dimethylphenyl)methanone
CID 43594813

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carbonyl)benzamide?
The IUPAC name of 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carbonyl)benzamide (CID 102679149) is 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carbonyl)benzamide.
What is the SMILES notation for 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carbonyl)benzamide?
The canonical SMILES for 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carbonyl)benzamide is NC(=O)c1cccc(C(=O)N2CCCC3CNCC32)c1.
What is the InChIKey of 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carbonyl)benzamide?
The InChIKey is JQRRLIATLDIFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c16-14(19)10-3-1-4-11(7-10)15(20)18-6-2-5-12-8-17-9-13(12)18/h1,3-4,7,12-13,17H,2,5-6,8-9H2,(H2,16,19).
What are the key properties of 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carbonyl)benzamide?
3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carbonyl)benzamide has a molecular weight of 273.34 g/mol, XLogP of 0.61, 2 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]pyridine-1-carbonyl)benzamide is sourced from PubChem (CID 102679149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).