1-heptan-4-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine

C14H28N2 — CID 102678004

IUPAC1-heptan-4-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCCCC(CCC)N1CCCC2CNCC21
InChIInChI=1S/C14H28N2/c1-3-6-13(7-4-2)16-9-5-8-12-10-15-11-14(12)16/h12-15H,3-11H2,1-2H3
InChIKeyRXAXFJZINPXCRF-UHFFFAOYSA-N
MW224.39 g/mol
LogP2.64
Rot. Bonds5

About 1-heptan-4-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine

1-heptan-4-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102678004) has the molecular formula C14H28N2 and a molecular weight of 224.39 g/mol. Its IUPAC name is 1-heptan-4-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name1-heptan-4-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102678004
Molecular FormulaC14H28N2
Molecular Weight224.39 g/mol
Exact Mass224.23
IUPAC Name1-heptan-4-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCCCC(CCC)N1CCCC2CNCC21
InChIInChI=1S/C14H28N2/c1-3-6-13(7-4-2)16-9-5-8-12-10-15-11-14(12)16/h12-15H,3-11H2,1-2H3
InChIKeyRXAXFJZINPXCRF-UHFFFAOYSA-N
XLogP2.64
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.39
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-heptan-4-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine 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 1-heptan-4-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of 1-heptan-4-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102678004) is 1-heptan-4-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for 1-heptan-4-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for 1-heptan-4-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is CCCC(CCC)N1CCCC2CNCC21.
What is the InChIKey of 1-heptan-4-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is RXAXFJZINPXCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2/c1-3-6-13(7-4-2)16-9-5-8-12-10-15-11-14(12)16/h12-15H,3-11H2,1-2H3.
What are the key properties of 1-heptan-4-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
1-heptan-4-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 224.39 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptan-4-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102678004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).