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

C15H22N2 — CID 104870048

IUPAC(4aS,7aS)-6-(2-phenylethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESc1ccc(CCN2C[C@@H]3CCCN[C@@H]3C2)cc1
InChIInChI=1S/C15H22N2/c1-2-5-13(6-3-1)8-10-17-11-14-7-4-9-16-15(14)12-17/h1-3,5-6,14-16H,4,7-12H2/t14-,15+/m0/s1
InChIKeyXJJQOEAVKCCLQH-LSDHHAIUSA-N
MW230.36 g/mol
LogP1.91
Rot. Bonds3

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

(4aS,7aS)-6-(2-phenylethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 104870048) has the molecular formula C15H22N2 and a molecular weight of 230.36 g/mol. Its IUPAC name is (4aS,7aS)-6-(2-phenylethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aS,7aS)-6-(2-phenylethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID104870048
Molecular FormulaC15H22N2
Molecular Weight230.36 g/mol
Exact Mass230.18
IUPAC Name(4aS,7aS)-6-(2-phenylethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESc1ccc(CCN2C[C@@H]3CCCN[C@@H]3C2)cc1
InChIInChI=1S/C15H22N2/c1-2-5-13(6-3-1)8-10-17-11-14-7-4-9-16-15(14)12-17/h1-3,5-6,14-16H,4,7-12H2/t14-,15+/m0/s1
InChIKeyXJJQOEAVKCCLQH-LSDHHAIUSA-N
XLogP1.91
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.36
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-(2-phenylethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of (4aS,7aS)-6-(2-phenylethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 104870048) is (4aS,7aS)-6-(2-phenylethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4aS,7aS)-6-(2-phenylethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for (4aS,7aS)-6-(2-phenylethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is c1ccc(CCN2C[C@@H]3CCCN[C@@H]3C2)cc1.
What is the InChIKey of (4aS,7aS)-6-(2-phenylethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is XJJQOEAVKCCLQH-LSDHHAIUSA-N. The full InChI is InChI=1S/C15H22N2/c1-2-5-13(6-3-1)8-10-17-11-14-7-4-9-16-15(14)12-17/h1-3,5-6,14-16H,4,7-12H2/t14-,15+/m0/s1.
What are the key properties of (4aS,7aS)-6-(2-phenylethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
(4aS,7aS)-6-(2-phenylethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 230.36 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-(2-phenylethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 104870048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).