(4aS,5R,8aS)-1-benzyl-5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;(4aR,5S,8aR)-1-benzyl-5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

C40H60N4 — CID 161179572

IUPAC(4aS,5R,8aS)-1-benzyl-5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;(4aR,5S,8aR)-1-benzyl-5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESc1ccc(CN2CCC[C@H]3[C@H](N4CCCC4)CCC[C@@H]32)cc1.c1ccc(CN2CCC[C@H]3[C@H]2CCC[C@@H]3N2CCCC2)cc1
InChIInChI=1S/2C20H30N2/c2*1-2-8-17(9-3-1)16-22-15-7-10-18-19(11-6-12-20(18)22)21-13-4-5-14-21/h2*1-3,8-9,18-20H,4-7,10-16H2/t2*18-,19+,20-/m10/s1
InChIKeyUSGNYELAMUOGKD-VTBLWQKWSA-N
MW596.95 g/mol
LogP7.83
Rot. Bonds6

About (4aS,5R,8aS)-1-benzyl-5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;(4aR,5S,8aR)-1-benzyl-5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

(4aS,5R,8aS)-1-benzyl-5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;(4aR,5S,8aR)-1-benzyl-5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 161179572) has the molecular formula C40H60N4 and a molecular weight of 596.95 g/mol. Its IUPAC name is (4aS,5R,8aS)-1-benzyl-5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;(4aR,5S,8aR)-1-benzyl-5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name(4aS,5R,8aS)-1-benzyl-5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;(4aR,5S,8aR)-1-benzyl-5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID161179572
Molecular FormulaC40H60N4
Molecular Weight596.95 g/mol
Exact Mass596.48
IUPAC Name(4aS,5R,8aS)-1-benzyl-5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;(4aR,5S,8aR)-1-benzyl-5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESc1ccc(CN2CCC[C@H]3[C@H](N4CCCC4)CCC[C@@H]32)cc1.c1ccc(CN2CCC[C@H]3[C@H]2CCC[C@@H]3N2CCCC2)cc1
InChIInChI=1S/2C20H30N2/c2*1-2-8-17(9-3-1)16-22-15-7-10-18-19(11-6-12-20(18)22)21-13-4-5-14-21/h2*1-3,8-9,18-20H,4-7,10-16H2/t2*18-,19+,20-/m10/s1
InChIKeyUSGNYELAMUOGKD-VTBLWQKWSA-N
XLogP7.83
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.95
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,5R,8aS)-1-benzyl-5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;(4aR,5S,8aR)-1-benzyl-5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline with MolForge

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Related Compounds

(4aS,5R,8aS)-1-benzyl-5-pyrrolidin-1-yl-4a,5,6,7,8,8a-hexahydro-4H-quinoline-2,3-dione;(4aR,5S,8aR)-1-benzyl-5-pyrrolidin-1-yl-4a,5,6,7,8,8a-hexahydro-4H-quinoline-2,3-dione
CID 162196794
1-benzyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidine;ethane
CID 123575402
4-(1-benzylpyrrolidin-2-yl)piperidine
CID 82385405
2-[1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]cyclopentan-1-ol
CID 114339176
1-(1-benzylpyrrolidin-2-yl)-2-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]ethanone
CID 158479239
2-[1-[(4-iodophenyl)methyl]pyrrolidin-2-yl]cyclopentan-1-ol
CID 114339317
9-benzyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
CID 102364241
1-benzyl-2-fluoropiperidine
CID 54431864
(2R)-1-benzylpiperidin-2-amine
CID 97050484
(2R)-1-benzyl-2-[(2R)-pyrrolidin-2-yl]piperidine
CID 124710332
(1S,7R)-2-benzyl-2,8-diazabicyclo[5.5.0]dodecane
CID 178143612
2-[1-[(3-fluorophenyl)methyl]piperidin-2-yl]cyclopentan-1-ol
CID 114340133

Frequently Asked Questions

What is the IUPAC name of (4aS,5R,8aS)-1-benzyl-5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;(4aR,5S,8aR)-1-benzyl-5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of (4aS,5R,8aS)-1-benzyl-5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;(4aR,5S,8aR)-1-benzyl-5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 161179572) is (4aS,5R,8aS)-1-benzyl-5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;(4aR,5S,8aR)-1-benzyl-5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for (4aS,5R,8aS)-1-benzyl-5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;(4aR,5S,8aR)-1-benzyl-5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for (4aS,5R,8aS)-1-benzyl-5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;(4aR,5S,8aR)-1-benzyl-5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is c1ccc(CN2CCC[C@H]3[C@H](N4CCCC4)CCC[C@@H]32)cc1.c1ccc(CN2CCC[C@H]3[C@H]2CCC[C@@H]3N2CCCC2)cc1.
What is the InChIKey of (4aS,5R,8aS)-1-benzyl-5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;(4aR,5S,8aR)-1-benzyl-5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is USGNYELAMUOGKD-VTBLWQKWSA-N. The full InChI is InChI=1S/2C20H30N2/c2*1-2-8-17(9-3-1)16-22-15-7-10-18-19(11-6-12-20(18)22)21-13-4-5-14-21/h2*1-3,8-9,18-20H,4-7,10-16H2/t2*18-,19+,20-/m10/s1.
What are the key properties of (4aS,5R,8aS)-1-benzyl-5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;(4aR,5S,8aR)-1-benzyl-5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
(4aS,5R,8aS)-1-benzyl-5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;(4aR,5S,8aR)-1-benzyl-5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 596.95 g/mol, XLogP of 7.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,8aS)-1-benzyl-5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;(4aR,5S,8aR)-1-benzyl-5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 161179572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).