2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[3,4-b]pyridine;4,4-dimethylpent-1-ene

C14H28N2 — CID 156708878

IUPAC2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[3,4-b]pyridine;4,4-dimethylpent-1-ene
SMILESC1CNC2CNCC2C1.C=CCC(C)(C)C
InChIInChI=1S/C7H14N2.C7H14/c1-2-6-4-8-5-7(6)9-3-1;1-5-6-7(2,3)4/h6-9H,1-5H2;5H,1,6H2,2-4H3
InChIKeyKXFIIMZXBYKZTN-UHFFFAOYSA-N
MW224.39 g/mol
LogP2.57
Rot. Bonds1

About 2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[3,4-b]pyridine;4,4-dimethylpent-1-ene

2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[3,4-b]pyridine;4,4-dimethylpent-1-ene (PubChem CID 156708878) has the molecular formula C14H28N2 and a molecular weight of 224.39 g/mol. Its IUPAC name is 2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[3,4-b]pyridine;4,4-dimethylpent-1-ene.

Molecular Properties

Compound Name2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[3,4-b]pyridine;4,4-dimethylpent-1-ene
PubChem CID156708878
Molecular FormulaC14H28N2
Molecular Weight224.39 g/mol
Exact Mass224.23
IUPAC Name2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[3,4-b]pyridine;4,4-dimethylpent-1-ene
SMILESC1CNC2CNCC2C1.C=CCC(C)(C)C
InChIInChI=1S/C7H14N2.C7H14/c1-2-6-4-8-5-7(6)9-3-1;1-5-6-7(2,3)4/h6-9H,1-5H2;5H,1,6H2,2-4H3
InChIKeyKXFIIMZXBYKZTN-UHFFFAOYSA-N
XLogP2.57
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.39
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[3,4-b]pyridine
CID 154791283
(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[3,4-b]pyridine;oxalic acid
CID 175775503
(4aR,9aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-pyrido[3,2-c]azepine
CID 82416494
(3R)-3-[(2R)-pyrrolidin-2-yl]piperidine
CID 40566318
2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-pyrido[3,4-b]azepine
CID 23282830
(4aS,7aS)-6-prop-2-enyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682841
1-(3,3-dimethylbutyl)-3-pyrrolidin-2-ylpiperidine
CID 54885429
2-cyclohexylpiperazine
CID 13489550
6-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
CID 43185318
2-pyrrolidin-3-ylpiperidine
CID 54510813
2-cyclohexylpiperazine;piperazine
CID 22400875
2-cyclohexylpiperazine;hydrochloride
CID 156699610

Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[3,4-b]pyridine;4,4-dimethylpent-1-ene?
The IUPAC name of 2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[3,4-b]pyridine;4,4-dimethylpent-1-ene (CID 156708878) is 2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[3,4-b]pyridine;4,4-dimethylpent-1-ene.
What is the SMILES notation for 2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[3,4-b]pyridine;4,4-dimethylpent-1-ene?
The canonical SMILES for 2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[3,4-b]pyridine;4,4-dimethylpent-1-ene is C1CNC2CNCC2C1.C=CCC(C)(C)C.
What is the InChIKey of 2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[3,4-b]pyridine;4,4-dimethylpent-1-ene?
The InChIKey is KXFIIMZXBYKZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2.C7H14/c1-2-6-4-8-5-7(6)9-3-1;1-5-6-7(2,3)4/h6-9H,1-5H2;5H,1,6H2,2-4H3.
What are the key properties of 2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[3,4-b]pyridine;4,4-dimethylpent-1-ene?
2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[3,4-b]pyridine;4,4-dimethylpent-1-ene has a molecular weight of 224.39 g/mol, XLogP of 2.57, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[3,4-b]pyridine;4,4-dimethylpent-1-ene is sourced from PubChem (CID 156708878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).