2-benzyl-4a-(3-methoxyphenyl)-3-propyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine

C25H33NO — CID 20534363

IUPAC2-benzyl-4a-(3-methoxyphenyl)-3-propyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine
SMILESCCCC1CC2(c3cccc(OC)c3)CCCC2CN1Cc1ccccc1
InChIInChI=1S/C25H33NO/c1-3-9-23-17-25(21-12-7-14-24(16-21)27-2)15-8-13-22(25)19-26(23)18-20-10-5-4-6-11-20/h4-7,10-12,14,16,22-23H,3,8-9,13,15,17-19H2,1-2H3
InChIKeyXSGSUBVSYZLXFL-UHFFFAOYSA-N
MW363.55 g/mol
LogP5.81
Rot. Bonds6

About 2-benzyl-4a-(3-methoxyphenyl)-3-propyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine

2-benzyl-4a-(3-methoxyphenyl)-3-propyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine (PubChem CID 20534363) has the molecular formula C25H33NO and a molecular weight of 363.55 g/mol. Its IUPAC name is 2-benzyl-4a-(3-methoxyphenyl)-3-propyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine.

Molecular Properties

Compound Name2-benzyl-4a-(3-methoxyphenyl)-3-propyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine
PubChem CID20534363
Molecular FormulaC25H33NO
Molecular Weight363.55 g/mol
Exact Mass363.26
IUPAC Name2-benzyl-4a-(3-methoxyphenyl)-3-propyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine
SMILESCCCC1CC2(c3cccc(OC)c3)CCCC2CN1Cc1ccccc1
InChIInChI=1S/C25H33NO/c1-3-9-23-17-25(21-12-7-14-24(16-21)27-2)15-8-13-22(25)19-26(23)18-20-10-5-4-6-11-20/h4-7,10-12,14,16,22-23H,3,8-9,13,15,17-19H2,1-2H3
InChIKeyXSGSUBVSYZLXFL-UHFFFAOYSA-N
XLogP5.81
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.55
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-benzyl-4a-(3-methoxyphenyl)-3-propyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine with MolForge

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Related Compounds

(1R,5R,9R)-5-(3-methoxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-ol
CID 16756733
(4aS,8aS)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 13107984
(4aS,8aS)-4a-(3-methoxyphenyl)-2-pentyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 22824824
7-ethyl-1-(3-methoxyphenyl)-6-methyl-6-azabicyclo[3.2.1]octane;hydrobromide
CID 74070212
4a-(3-methoxyphenyl)-2-octyl-1,2,3,4,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium bromide
CID 20534400
(2S)-1-benzyl-2-propylpiperidine
CID 71407726
(4aS,8aR)-2-ethyl-4a-(3-methoxyphenyl)-6-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ol
CID 86754625
(4aS,8aR)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 22807503
2-benzyl-5a-phenyl-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepine
CID 21330535
2-(chloromethyl)-1-[(3-methoxyphenyl)methyl]piperidine
CID 63386922
(4aS,8aR)-4a-(3-methoxyphenyl)-2-methyl-6-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ol
CID 86754617
1-benzyl-4-(3-methoxyphenyl)piperidine-4-carbonitrile;hydrochloride
CID 67562153

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4a-(3-methoxyphenyl)-3-propyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine?
The IUPAC name of 2-benzyl-4a-(3-methoxyphenyl)-3-propyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine (CID 20534363) is 2-benzyl-4a-(3-methoxyphenyl)-3-propyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine.
What is the SMILES notation for 2-benzyl-4a-(3-methoxyphenyl)-3-propyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine?
The canonical SMILES for 2-benzyl-4a-(3-methoxyphenyl)-3-propyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine is CCCC1CC2(c3cccc(OC)c3)CCCC2CN1Cc1ccccc1.
What is the InChIKey of 2-benzyl-4a-(3-methoxyphenyl)-3-propyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine?
The InChIKey is XSGSUBVSYZLXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO/c1-3-9-23-17-25(21-12-7-14-24(16-21)27-2)15-8-13-22(25)19-26(23)18-20-10-5-4-6-11-20/h4-7,10-12,14,16,22-23H,3,8-9,13,15,17-19H2,1-2H3.
What are the key properties of 2-benzyl-4a-(3-methoxyphenyl)-3-propyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine?
2-benzyl-4a-(3-methoxyphenyl)-3-propyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine has a molecular weight of 363.55 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4a-(3-methoxyphenyl)-3-propyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine is sourced from PubChem (CID 20534363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).