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

C14H22N2 — CID 144649808

IUPAC6-(cyclohexa-1,5-dien-1-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESC1=CC(CN2CC3CCCNC3C2)=CCC1
InChIInChI=1S/C14H22N2/c1-2-5-12(6-3-1)9-16-10-13-7-4-8-15-14(13)11-16/h2,5-6,13-15H,1,3-4,7-11H2
InChIKeyKOOPIRVTHQHEKT-UHFFFAOYSA-N
MW218.34 g/mol
LogP1.95
Rot. Bonds2

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

6-(cyclohexa-1,5-dien-1-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 144649808) has the molecular formula C14H22N2 and a molecular weight of 218.34 g/mol. Its IUPAC name is 6-(cyclohexa-1,5-dien-1-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name6-(cyclohexa-1,5-dien-1-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID144649808
Molecular FormulaC14H22N2
Molecular Weight218.34 g/mol
Exact Mass218.18
IUPAC Name6-(cyclohexa-1,5-dien-1-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESC1=CC(CN2CC3CCCNC3C2)=CCC1
InChIInChI=1S/C14H22N2/c1-2-5-12(6-3-1)9-16-10-13-7-4-8-15-14(13)11-16/h2,5-6,13-15H,1,3-4,7-11H2
InChIKeyKOOPIRVTHQHEKT-UHFFFAOYSA-N
XLogP1.95
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

2-(2,6-difluorocyclohexa-1,3-dien-1-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine
CID 123495117
2-[(3Z)-3-[(Z)-but-2-enylidene]-5-[(5Z)-5-[(Z)-3-fluoroprop-1-enyl]octa-5,7-dienyl]-2-methylidene-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,2-c]pyridin-1-yl]-N-methylethanamine
CID 144268643
3-(piperazin-1-ylmethyl)-3a,7a-dihydro-1H-indole
CID 58044811
1-Piperidin-4-yl-2,3,3a,7a-tetrahydroindol-6-amine
CID 68375345
2,3,4,8,9,9b-hexahydro-1H-indeno[1,2-c]pyridin-8-amine
CID 69711007
(3aR,10aR)-1-methyl-3,3a,4,5,9,10-hexahydro-2H-pyrrolo[2,3-j]isoquinoline
CID 70139056
2-Methyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole
CID 70334212
2,3,4,4a,5,5a,9a,9b-octahydro-1H-pyrido[4,3-b]indole
CID 70498634
(4aR,9bR)-2,3,4,4a,5,5a,9a,9b-octahydro-1H-pyrido[4,3-b]indole
CID 70617087
(4aS,9bS)-2,8-dimethyl-1,3,4,4a,5,7,8,9b-octahydropyrido[4,3-b]indole
CID 71056596
(4aR,9bR)-2,8-dimethyl-1,3,4,4a,5,7,8,9b-octahydropyrido[4,3-b]indole
CID 71056621
4-Cyclohexa-1,3-dien-1-yl-1-pyrrolidin-3-ylpiperidine
CID 71098641

Frequently Asked Questions

What is the IUPAC name of 6-(cyclohexa-1,5-dien-1-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of 6-(cyclohexa-1,5-dien-1-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 144649808) is 6-(cyclohexa-1,5-dien-1-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for 6-(cyclohexa-1,5-dien-1-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for 6-(cyclohexa-1,5-dien-1-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is C1=CC(CN2CC3CCCNC3C2)=CCC1.
What is the InChIKey of 6-(cyclohexa-1,5-dien-1-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is KOOPIRVTHQHEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2/c1-2-5-12(6-3-1)9-16-10-13-7-4-8-15-14(13)11-16/h2,5-6,13-15H,1,3-4,7-11H2.
What are the key properties of 6-(cyclohexa-1,5-dien-1-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
6-(cyclohexa-1,5-dien-1-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 218.34 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclohexa-1,5-dien-1-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 144649808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).