(3aS,6aR)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

C26H30Cl4N2 — CID 158614553

IUPAC(3aS,6aR)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESClc1ccc([C@@]23CCC[C@@H]2CNC3)cc1Cl.Clc1ccc([C@]23CCC[C@H]2CNC3)cc1Cl
InChIInChI=1S/2C13H15Cl2N/c2*14-11-4-3-9(6-12(11)15)13-5-1-2-10(13)7-16-8-13/h2*3-4,6,10,16H,1-2,5,7-8H2/t2*10-,13+/m10/s1
InChIKeyHXFQNEMVYLDHSE-ADABAOMLSA-N
MW512.35 g/mol
LogP7.27
Rot. Bonds2

About (3aS,6aR)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

(3aS,6aR)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (PubChem CID 158614553) has the molecular formula C26H30Cl4N2 and a molecular weight of 512.35 g/mol. Its IUPAC name is (3aS,6aR)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
PubChem CID158614553
Molecular FormulaC26H30Cl4N2
Molecular Weight512.35 g/mol
Exact Mass510.12
IUPAC Name(3aS,6aR)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESClc1ccc([C@@]23CCC[C@@H]2CNC3)cc1Cl.Clc1ccc([C@]23CCC[C@H]2CNC3)cc1Cl
InChIInChI=1S/2C13H15Cl2N/c2*14-11-4-3-9(6-12(11)15)13-5-1-2-10(13)7-16-8-13/h2*3-4,6,10,16H,1-2,5,7-8H2/t2*10-,13+/m10/s1
InChIKeyHXFQNEMVYLDHSE-ADABAOMLSA-N
XLogP7.27
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.35
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3aS,6aR)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole with MolForge

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Related Compounds

(3aS,6aR)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 46235733
(3aR,6aS)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 46701015
(3aR,6aS)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;hydrochloride
CID 56666282
(3aR,5R,6aS)-3a-(3,4-dichlorophenyl)-5-fluoro-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 56952057
(3aR,5S,6aS)-3a-(3,4-dichlorophenyl)-5-fluoro-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 56952280
(3aR,6aS)-3a-(3,4-dichlorophenyl)-5-(2-fluoroethyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 56952286
3a-(3,4-dichlorophenyl)-5-fluoro-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 76446160
3a-(3,4-dichlorophenyl)-5-(3-fluoroprop-1-enyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 123246332
(3aR,6aS)-3a-(3,4-dichlorophenyl)-5-fluoro-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 144354371
2-(3,4-Dichlorophenyl)-4-azatricyclo[5.2.1.02,6]decane
CID 13519548
3a-(3,4-Dichlorophenyl)octahydro-4,7-methano-1H-isoindole hydrochloride
CID 13519549
3a-(3,4-dichlorophenyl)octahydro-4,7-methano-1H-isoindole hydrobromide
CID 13519550

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of (3aS,6aR)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (CID 158614553) is (3aS,6aR)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for (3aS,6aR)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for (3aS,6aR)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is Clc1ccc([C@@]23CCC[C@@H]2CNC3)cc1Cl.Clc1ccc([C@]23CCC[C@H]2CNC3)cc1Cl.
What is the InChIKey of (3aS,6aR)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is HXFQNEMVYLDHSE-ADABAOMLSA-N. The full InChI is InChI=1S/2C13H15Cl2N/c2*14-11-4-3-9(6-12(11)15)13-5-1-2-10(13)7-16-8-13/h2*3-4,6,10,16H,1-2,5,7-8H2/t2*10-,13+/m10/s1.
What are the key properties of (3aS,6aR)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
(3aS,6aR)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 512.35 g/mol, XLogP of 7.27, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 158614553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).