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

C15H21N3O — CID 102683494

IUPAC2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-methylbenzamide
SMILESCc1ccc(C(N)=O)c(N2CC3CCCNC3C2)c1
InChIInChI=1S/C15H21N3O/c1-10-4-5-12(15(16)19)14(7-10)18-8-11-3-2-6-17-13(11)9-18/h4-5,7,11,13,17H,2-3,6,8-9H2,1H3,(H2,16,19)
InChIKeyHQHVOAPYDMEMPE-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.28
Rot. Bonds2

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

2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-methylbenzamide (PubChem CID 102683494) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-methylbenzamide.

Molecular Properties

Compound Name2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-methylbenzamide
PubChem CID102683494
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-methylbenzamide
SMILESCc1ccc(C(N)=O)c(N2CC3CCCNC3C2)c1
InChIInChI=1S/C15H21N3O/c1-10-4-5-12(15(16)19)14(7-10)18-8-11-3-2-6-17-13(11)9-18/h4-5,7,11,13,17H,2-3,6,8-9H2,1H3,(H2,16,19)
InChIKeyHQHVOAPYDMEMPE-UHFFFAOYSA-N
XLogP1.28
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-methylbenzamide?
The IUPAC name of 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-methylbenzamide (CID 102683494) is 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-methylbenzamide.
What is the SMILES notation for 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-methylbenzamide?
The canonical SMILES for 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-methylbenzamide is Cc1ccc(C(N)=O)c(N2CC3CCCNC3C2)c1.
What is the InChIKey of 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-methylbenzamide?
The InChIKey is HQHVOAPYDMEMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-10-4-5-12(15(16)19)14(7-10)18-8-11-3-2-6-17-13(11)9-18/h4-5,7,11,13,17H,2-3,6,8-9H2,1H3,(H2,16,19).
What are the key properties of 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-methylbenzamide?
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-methylbenzamide has a molecular weight of 259.35 g/mol, XLogP of 1.28, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-methylbenzamide is sourced from PubChem (CID 102683494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).