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

C15H28N2 — CID 102678939

IUPAC(4aS,7aS)-6-(2,2-dimethylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCC1(C)CCCCC1N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C15H28N2/c1-15(2)8-4-3-7-14(15)17-10-12-6-5-9-16-13(12)11-17/h12-14,16H,3-11H2,1-2H3/t12-,13+,14?/m0/s1
InChIKeyGFLWHZHHRZISPU-WLDKUNSKSA-N
MW236.40 g/mol
LogP2.64
Rot. Bonds1

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

(4aS,7aS)-6-(2,2-dimethylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102678939) has the molecular formula C15H28N2 and a molecular weight of 236.40 g/mol. Its IUPAC name is (4aS,7aS)-6-(2,2-dimethylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aS,7aS)-6-(2,2-dimethylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102678939
Molecular FormulaC15H28N2
Molecular Weight236.40 g/mol
Exact Mass236.23
IUPAC Name(4aS,7aS)-6-(2,2-dimethylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCC1(C)CCCCC1N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C15H28N2/c1-15(2)8-4-3-7-14(15)17-10-12-6-5-9-16-13(12)11-17/h12-14,16H,3-11H2,1-2H3/t12-,13+,14?/m0/s1
InChIKeyGFLWHZHHRZISPU-WLDKUNSKSA-N
XLogP2.64
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aS,7aS)-6-(2,2-dimethylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine with MolForge

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Related Compounds

6-(2,2-dimethylcyclopentyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678540
6-cyclobutyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678458
(4aS,7aS)-6-(2-tert-butylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678760
1-(2,2-dimethylcyclohexyl)-6-methyl-1,4-diazepane
CID 79879039
4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]thiane 1,1-dioxide
CID 102678774
6-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678711
(4aS,7aS)-6-(1-oxaspiro[5.5]undecan-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682694
3-pyrrolidin-2-yl-1-spiro[3.5]nonan-3-ylpiperidine
CID 102952491
6-(thian-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678235
3-cyclohexyl-1-(1-methylcyclopentyl)-1,4-diazepane
CID 64950047
3-cyclohexyl-1-(4,4-dimethylcyclohexyl)piperazine
CID 64952444
6-(3,4-dimethylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678314

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-(2,2-dimethylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of (4aS,7aS)-6-(2,2-dimethylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102678939) is (4aS,7aS)-6-(2,2-dimethylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4aS,7aS)-6-(2,2-dimethylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for (4aS,7aS)-6-(2,2-dimethylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is CC1(C)CCCCC1N1C[C@@H]2CCCN[C@@H]2C1.
What is the InChIKey of (4aS,7aS)-6-(2,2-dimethylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is GFLWHZHHRZISPU-WLDKUNSKSA-N. The full InChI is InChI=1S/C15H28N2/c1-15(2)8-4-3-7-14(15)17-10-12-6-5-9-16-13(12)11-17/h12-14,16H,3-11H2,1-2H3/t12-,13+,14?/m0/s1.
What are the key properties of (4aS,7aS)-6-(2,2-dimethylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
(4aS,7aS)-6-(2,2-dimethylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 236.40 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-(2,2-dimethylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102678939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).