(3aR)-5-(3-pyrimidin-4-ylphenoxy)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole

C17H19N3O — CID 142482739

IUPAC(3aR)-5-(3-pyrimidin-4-ylphenoxy)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
SMILESc1cc(OC2CC3CNC[C@@H]3C2)cc(-c2ccncn2)c1
InChIInChI=1S/C17H19N3O/c1-2-12(17-4-5-18-11-20-17)6-15(3-1)21-16-7-13-9-19-10-14(13)8-16/h1-6,11,13-14,16,19H,7-10H2/t13-,14?,16?/m0/s1
InChIKeyYSHXKWQJIBVSSK-HLIUYOAVSA-N
MW281.36 g/mol
LogP2.52
Rot. Bonds3

About (3aR)-5-(3-pyrimidin-4-ylphenoxy)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole

(3aR)-5-(3-pyrimidin-4-ylphenoxy)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole (PubChem CID 142482739) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is (3aR)-5-(3-pyrimidin-4-ylphenoxy)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aR)-5-(3-pyrimidin-4-ylphenoxy)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
PubChem CID142482739
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name(3aR)-5-(3-pyrimidin-4-ylphenoxy)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
SMILESc1cc(OC2CC3CNC[C@@H]3C2)cc(-c2ccncn2)c1
InChIInChI=1S/C17H19N3O/c1-2-12(17-4-5-18-11-20-17)6-15(3-1)21-16-7-13-9-19-10-14(13)8-16/h1-6,11,13-14,16,19H,7-10H2/t13-,14?,16?/m0/s1
InChIKeyYSHXKWQJIBVSSK-HLIUYOAVSA-N
XLogP2.52
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR)-5-(3-pyrimidin-4-ylphenoxy)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole?
The IUPAC name of (3aR)-5-(3-pyrimidin-4-ylphenoxy)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole (CID 142482739) is (3aR)-5-(3-pyrimidin-4-ylphenoxy)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole.
What is the SMILES notation for (3aR)-5-(3-pyrimidin-4-ylphenoxy)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole?
The canonical SMILES for (3aR)-5-(3-pyrimidin-4-ylphenoxy)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole is c1cc(OC2CC3CNC[C@@H]3C2)cc(-c2ccncn2)c1.
What is the InChIKey of (3aR)-5-(3-pyrimidin-4-ylphenoxy)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole?
The InChIKey is YSHXKWQJIBVSSK-HLIUYOAVSA-N. The full InChI is InChI=1S/C17H19N3O/c1-2-12(17-4-5-18-11-20-17)6-15(3-1)21-16-7-13-9-19-10-14(13)8-16/h1-6,11,13-14,16,19H,7-10H2/t13-,14?,16?/m0/s1.
What are the key properties of (3aR)-5-(3-pyrimidin-4-ylphenoxy)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole?
(3aR)-5-(3-pyrimidin-4-ylphenoxy)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole has a molecular weight of 281.36 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-5-(3-pyrimidin-4-ylphenoxy)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole is sourced from PubChem (CID 142482739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).