(4aS)-6-(cyclohexa-1,5-dien-1-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;ethane

C16H28N2 — CID 143874803

IUPAC(4aS)-6-(cyclohexa-1,5-dien-1-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;ethane
SMILESC1=CC(CN2CC3NCCC[C@H]3C2)=CCC1.CC
InChIInChI=1S/C14H22N2.C2H6/c1-2-5-12(6-3-1)9-16-10-13-7-4-8-15-14(13)11-16;1-2/h2,5-6,13-15H,1,3-4,7-11H2;1-2H3/t13-,14?;/m0./s1
InChIKeyROZZRLMOWYRUIK-GPFYXIAXSA-N
MW248.41 g/mol
LogP2.97
Rot. Bonds2

About (4aS)-6-(cyclohexa-1,5-dien-1-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;ethane

(4aS)-6-(cyclohexa-1,5-dien-1-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;ethane (PubChem CID 143874803) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is (4aS)-6-(cyclohexa-1,5-dien-1-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;ethane.

Molecular Properties

Compound Name(4aS)-6-(cyclohexa-1,5-dien-1-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;ethane
PubChem CID143874803
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Name(4aS)-6-(cyclohexa-1,5-dien-1-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;ethane
SMILESC1=CC(CN2CC3NCCC[C@H]3C2)=CCC1.CC
InChIInChI=1S/C14H22N2.C2H6/c1-2-5-12(6-3-1)9-16-10-13-7-4-8-15-14(13)11-16;1-2/h2,5-6,13-15H,1,3-4,7-11H2;1-2H3/t13-,14?;/m0./s1
InChIKeyROZZRLMOWYRUIK-GPFYXIAXSA-N
XLogP2.97
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS)-6-(cyclohexa-1,5-dien-1-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;ethane?
The IUPAC name of (4aS)-6-(cyclohexa-1,5-dien-1-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;ethane (CID 143874803) is (4aS)-6-(cyclohexa-1,5-dien-1-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;ethane.
What is the SMILES notation for (4aS)-6-(cyclohexa-1,5-dien-1-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;ethane?
The canonical SMILES for (4aS)-6-(cyclohexa-1,5-dien-1-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;ethane is C1=CC(CN2CC3NCCC[C@H]3C2)=CCC1.CC.
What is the InChIKey of (4aS)-6-(cyclohexa-1,5-dien-1-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;ethane?
The InChIKey is ROZZRLMOWYRUIK-GPFYXIAXSA-N. The full InChI is InChI=1S/C14H22N2.C2H6/c1-2-5-12(6-3-1)9-16-10-13-7-4-8-15-14(13)11-16;1-2/h2,5-6,13-15H,1,3-4,7-11H2;1-2H3/t13-,14?;/m0./s1.
What are the key properties of (4aS)-6-(cyclohexa-1,5-dien-1-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;ethane?
(4aS)-6-(cyclohexa-1,5-dien-1-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;ethane has a molecular weight of 248.41 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-6-(cyclohexa-1,5-dien-1-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;ethane is sourced from PubChem (CID 143874803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).