(3aS,6aR)-3a-(3,4-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;(3aR,6aS)-3a-(3,4-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole

C28H34Cl4N2 — CID 159144710

IUPAC(3aS,6aR)-3a-(3,4-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;(3aR,6aS)-3a-(3,4-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESCN1C[C@@H]2CCC[C@]2(c2ccc(Cl)c(Cl)c2)C1.CN1C[C@H]2CCC[C@@]2(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/2C14H17Cl2N/c2*1-17-8-11-3-2-6-14(11,9-17)10-4-5-12(15)13(16)7-10/h2*4-5,7,11H,2-3,6,8-9H2,1H3/t2*11-,14+/m10/s1
InChIKeyKINOWFJXLQVONV-HYDQJZIPSA-N
MW540.41 g/mol
LogP7.95
Rot. Bonds2

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

(3aS,6aR)-3a-(3,4-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;(3aR,6aS)-3a-(3,4-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole (PubChem CID 159144710) has the molecular formula C28H34Cl4N2 and a molecular weight of 540.41 g/mol. Its IUPAC name is (3aS,6aR)-3a-(3,4-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;(3aR,6aS)-3a-(3,4-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-3a-(3,4-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;(3aR,6aS)-3a-(3,4-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
PubChem CID159144710
Molecular FormulaC28H34Cl4N2
Molecular Weight540.41 g/mol
Exact Mass538.15
IUPAC Name(3aS,6aR)-3a-(3,4-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;(3aR,6aS)-3a-(3,4-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESCN1C[C@@H]2CCC[C@]2(c2ccc(Cl)c(Cl)c2)C1.CN1C[C@H]2CCC[C@@]2(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/2C14H17Cl2N/c2*1-17-8-11-3-2-6-14(11,9-17)10-4-5-12(15)13(16)7-10/h2*4-5,7,11H,2-3,6,8-9H2,1H3/t2*11-,14+/m10/s1
InChIKeyKINOWFJXLQVONV-HYDQJZIPSA-N
XLogP7.95
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.41
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3a-(3,4-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;(3aR,6aS)-3a-(3,4-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The IUPAC name of (3aS,6aR)-3a-(3,4-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;(3aR,6aS)-3a-(3,4-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole (CID 159144710) is (3aS,6aR)-3a-(3,4-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;(3aR,6aS)-3a-(3,4-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole.
What is the SMILES notation for (3aS,6aR)-3a-(3,4-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;(3aR,6aS)-3a-(3,4-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The canonical SMILES for (3aS,6aR)-3a-(3,4-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;(3aR,6aS)-3a-(3,4-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole is CN1C[C@@H]2CCC[C@]2(c2ccc(Cl)c(Cl)c2)C1.CN1C[C@H]2CCC[C@@]2(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of (3aS,6aR)-3a-(3,4-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;(3aR,6aS)-3a-(3,4-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The InChIKey is KINOWFJXLQVONV-HYDQJZIPSA-N. The full InChI is InChI=1S/2C14H17Cl2N/c2*1-17-8-11-3-2-6-14(11,9-17)10-4-5-12(15)13(16)7-10/h2*4-5,7,11H,2-3,6,8-9H2,1H3/t2*11-,14+/m10/s1.
What are the key properties of (3aS,6aR)-3a-(3,4-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;(3aR,6aS)-3a-(3,4-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
(3aS,6aR)-3a-(3,4-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;(3aR,6aS)-3a-(3,4-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole has a molecular weight of 540.41 g/mol, XLogP of 7.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3a-(3,4-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;(3aR,6aS)-3a-(3,4-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole is sourced from PubChem (CID 159144710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).