(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-2-(pyridin-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole

C20H25N3O — CID 97423244

IUPAC(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-2-(pyridin-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESc1ccc(COC[C@@]23CCC[C@@H]2CN(Cc2ccccn2)C3)nc1
InChIInChI=1S/C20H25N3O/c1-3-10-21-18(7-1)13-23-12-17-6-5-9-20(17,15-23)16-24-14-19-8-2-4-11-22-19/h1-4,7-8,10-11,17H,5-6,9,12-16H2/t17-,20+/m1/s1
InChIKeyDKNDBWPPXXVSHY-XLIONFOSSA-N
MW323.44 g/mol
LogP3.30
Rot. Bonds6

About (3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-2-(pyridin-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole

(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-2-(pyridin-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole (PubChem CID 97423244) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is (3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-2-(pyridin-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-2-(pyridin-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
PubChem CID97423244
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-2-(pyridin-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESc1ccc(COC[C@@]23CCC[C@@H]2CN(Cc2ccccn2)C3)nc1
InChIInChI=1S/C20H25N3O/c1-3-10-21-18(7-1)13-23-12-17-6-5-9-20(17,15-23)16-24-14-19-8-2-4-11-22-19/h1-4,7-8,10-11,17H,5-6,9,12-16H2/t17-,20+/m1/s1
InChIKeyDKNDBWPPXXVSHY-XLIONFOSSA-N
XLogP3.30
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-2-(pyridin-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[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 (3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-2-(pyridin-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The IUPAC name of (3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-2-(pyridin-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole (CID 97423244) is (3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-2-(pyridin-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole.
What is the SMILES notation for (3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-2-(pyridin-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The canonical SMILES for (3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-2-(pyridin-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole is c1ccc(COC[C@@]23CCC[C@@H]2CN(Cc2ccccn2)C3)nc1.
What is the InChIKey of (3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-2-(pyridin-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The InChIKey is DKNDBWPPXXVSHY-XLIONFOSSA-N. The full InChI is InChI=1S/C20H25N3O/c1-3-10-21-18(7-1)13-23-12-17-6-5-9-20(17,15-23)16-24-14-19-8-2-4-11-22-19/h1-4,7-8,10-11,17H,5-6,9,12-16H2/t17-,20+/m1/s1.
What are the key properties of (3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-2-(pyridin-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-2-(pyridin-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole has a molecular weight of 323.44 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-2-(pyridin-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole is sourced from PubChem (CID 97423244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).