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

C20H25N3O — CID 124788929

IUPAC(3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-2-(pyridin-3-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESc1cncc(CN2C[C@@H]3CCC[C@]3(COCc3ccncc3)C2)c1
InChIInChI=1S/C20H25N3O/c1-4-19-13-23(12-18-3-2-8-22-11-18)15-20(19,7-1)16-24-14-17-5-9-21-10-6-17/h2-3,5-6,8-11,19H,1,4,7,12-16H2/t19-,20+/m0/s1
InChIKeyBEIMRGDGEHUNEK-VQTJNVASSA-N
MW323.44 g/mol
LogP3.30
Rot. Bonds6

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

(3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-2-(pyridin-3-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole (PubChem CID 124788929) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is (3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-2-(pyridin-3-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-2-(pyridin-3-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
PubChem CID124788929
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name(3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-2-(pyridin-3-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESc1cncc(CN2C[C@@H]3CCC[C@]3(COCc3ccncc3)C2)c1
InChIInChI=1S/C20H25N3O/c1-4-19-13-23(12-18-3-2-8-22-11-18)15-20(19,7-1)16-24-14-17-5-9-21-10-6-17/h2-3,5-6,8-11,19H,1,4,7,12-16H2/t19-,20+/m0/s1
InChIKeyBEIMRGDGEHUNEK-VQTJNVASSA-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 (3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-2-(pyridin-3-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole with MolForge

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Related Compounds

(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-2-(pyridin-3-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
CID 97474426
(3aS,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
CID 97476093
1-[(3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-phenylethanone
CID 124791486
1-[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-phenylethanone
CID 97421540
(3aS,7aR)-3a-(pyridin-4-ylmethoxymethyl)-5-(pyridin-3-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 171697129
(3aR,6aR)-5-(furan-3-ylmethyl)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 97476892
1-[(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-methylsulfonylethanone
CID 97477734
[(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 97421490
4a-(methoxymethyl)-6-(pyridin-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131646148
6-(furan-2-ylmethyl)-4a-(pyridin-3-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 134074559
(8S)-8-[2-(pyridin-4-ylmethoxy)ethyl]-2-(pyridin-3-ylmethyl)-5-oxa-2-azaspiro[3.4]octane
CID 124790929
6-[(1-methylpyrazol-4-yl)methyl]-4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131645023

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-2-(pyridin-3-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The IUPAC name of (3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-2-(pyridin-3-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole (CID 124788929) is (3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-2-(pyridin-3-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole.
What is the SMILES notation for (3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-2-(pyridin-3-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The canonical SMILES for (3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-2-(pyridin-3-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole is c1cncc(CN2C[C@@H]3CCC[C@]3(COCc3ccncc3)C2)c1.
What is the InChIKey of (3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-2-(pyridin-3-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The InChIKey is BEIMRGDGEHUNEK-VQTJNVASSA-N. The full InChI is InChI=1S/C20H25N3O/c1-4-19-13-23(12-18-3-2-8-22-11-18)15-20(19,7-1)16-24-14-17-5-9-21-10-6-17/h2-3,5-6,8-11,19H,1,4,7,12-16H2/t19-,20+/m0/s1.
What are the key properties of (3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-2-(pyridin-3-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
(3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-2-(pyridin-3-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 (3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-2-(pyridin-3-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole is sourced from PubChem (CID 124788929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).