(3aR,6aR)-2-methylsulfonyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole

C20H28N2O2S — CID 44560388

IUPAC(3aR,6aR)-2-methylsulfonyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole
SMILESCS(=O)(=O)N1C[C@@H]2CC=C(c3ccc(CCN4CCCC4)cc3)[C@@H]2C1
InChIInChI=1S/C20H28N2O2S/c1-25(23,24)22-14-18-8-9-19(20(18)15-22)17-6-4-16(5-7-17)10-13-21-11-2-3-12-21/h4-7,9,18,20H,2-3,8,10-15H2,1H3/t18-,20+/m0/s1
InChIKeyYITYYVMGNRMBSO-AZUAARDMSA-N
MW360.52 g/mol
LogP2.62
Rot. Bonds5

About (3aR,6aR)-2-methylsulfonyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole

(3aR,6aR)-2-methylsulfonyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole (PubChem CID 44560388) has the molecular formula C20H28N2O2S and a molecular weight of 360.52 g/mol. Its IUPAC name is (3aR,6aR)-2-methylsulfonyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aR,6aR)-2-methylsulfonyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole
PubChem CID44560388
Molecular FormulaC20H28N2O2S
Molecular Weight360.52 g/mol
Exact Mass360.19
IUPAC Name(3aR,6aR)-2-methylsulfonyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole
SMILESCS(=O)(=O)N1C[C@@H]2CC=C(c3ccc(CCN4CCCC4)cc3)[C@@H]2C1
InChIInChI=1S/C20H28N2O2S/c1-25(23,24)22-14-18-8-9-19(20(18)15-22)17-6-4-16(5-7-17)10-13-21-11-2-3-12-21/h4-7,9,18,20H,2-3,8,10-15H2,1H3/t18-,20+/m0/s1
InChIKeyYITYYVMGNRMBSO-AZUAARDMSA-N
XLogP2.62
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,6aR)-2-methylsulfonyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-2-methylsulfonyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of (3aR,6aR)-2-methylsulfonyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole (CID 44560388) is (3aR,6aR)-2-methylsulfonyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for (3aR,6aR)-2-methylsulfonyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for (3aR,6aR)-2-methylsulfonyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole is CS(=O)(=O)N1C[C@@H]2CC=C(c3ccc(CCN4CCCC4)cc3)[C@@H]2C1.
What is the InChIKey of (3aR,6aR)-2-methylsulfonyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is YITYYVMGNRMBSO-AZUAARDMSA-N. The full InChI is InChI=1S/C20H28N2O2S/c1-25(23,24)22-14-18-8-9-19(20(18)15-22)17-6-4-16(5-7-17)10-13-21-11-2-3-12-21/h4-7,9,18,20H,2-3,8,10-15H2,1H3/t18-,20+/m0/s1.
What are the key properties of (3aR,6aR)-2-methylsulfonyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole?
(3aR,6aR)-2-methylsulfonyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 360.52 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-2-methylsulfonyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 44560388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).