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

C16H21N3O2 — CID 102682485

IUPACN-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)acetyl]benzamide
SMILESO=C(CN1CC2CCCNC2C1)NC(=O)c1ccccc1
InChIInChI=1S/C16H21N3O2/c20-15(18-16(21)12-5-2-1-3-6-12)11-19-9-13-7-4-8-17-14(13)10-19/h1-3,5-6,13-14,17H,4,7-11H2,(H,18,20,21)
InChIKeyCSNDJKZEYLWVGC-UHFFFAOYSA-N
MW287.36 g/mol
LogP0.63
Rot. Bonds3

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

N-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)acetyl]benzamide (PubChem CID 102682485) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is N-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)acetyl]benzamide.

Molecular Properties

Compound NameN-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)acetyl]benzamide
PubChem CID102682485
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC NameN-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)acetyl]benzamide
SMILESO=C(CN1CC2CCCNC2C1)NC(=O)c1ccccc1
InChIInChI=1S/C16H21N3O2/c20-15(18-16(21)12-5-2-1-3-6-12)11-19-9-13-7-4-8-17-14(13)10-19/h1-3,5-6,13-14,17H,4,7-11H2,(H,18,20,21)
InChIKeyCSNDJKZEYLWVGC-UHFFFAOYSA-N
XLogP0.63
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)acetyl]benzamide?
The IUPAC name of N-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)acetyl]benzamide (CID 102682485) is N-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)acetyl]benzamide.
What is the SMILES notation for N-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)acetyl]benzamide?
The canonical SMILES for N-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)acetyl]benzamide is O=C(CN1CC2CCCNC2C1)NC(=O)c1ccccc1.
What is the InChIKey of N-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)acetyl]benzamide?
The InChIKey is CSNDJKZEYLWVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c20-15(18-16(21)12-5-2-1-3-6-12)11-19-9-13-7-4-8-17-14(13)10-19/h1-3,5-6,13-14,17H,4,7-11H2,(H,18,20,21).
What are the key properties of N-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)acetyl]benzamide?
N-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)acetyl]benzamide has a molecular weight of 287.36 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)acetyl]benzamide is sourced from PubChem (CID 102682485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).