(3aR,6aS)-2-[2-hydroxy-2-(5-hydroxypyrimidin-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;bicyclo[3.1.1]hepta-1(6),2,4-triene

C20H25N3O3 — CID 126664798

IUPAC(3aR,6aS)-2-[2-hydroxy-2-(5-hydroxypyrimidin-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;bicyclo[3.1.1]hepta-1(6),2,4-triene
SMILESOc1cnc(C(O)CN2C[C@H]3CC(O)C[C@H]3C2)nc1.c1cc2cc(c1)C2
InChIInChI=1S/C13H19N3O3.C7H6/c17-10-1-8-5-16(6-9(8)2-10)7-12(19)13-14-3-11(18)4-15-13;1-2-6-4-7(3-1)5-6/h3-4,8-10,12,17-19H,1-2,5-7H2;1-4H,5H2/t8-,9+,10?,12?;
InChIKeyPUGOUOOTCAZOEX-ASRNMBSNSA-N
MW355.44 g/mol
LogP1.51
Rot. Bonds3

About (3aR,6aS)-2-[2-hydroxy-2-(5-hydroxypyrimidin-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;bicyclo[3.1.1]hepta-1(6),2,4-triene

(3aR,6aS)-2-[2-hydroxy-2-(5-hydroxypyrimidin-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;bicyclo[3.1.1]hepta-1(6),2,4-triene (PubChem CID 126664798) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is (3aR,6aS)-2-[2-hydroxy-2-(5-hydroxypyrimidin-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;bicyclo[3.1.1]hepta-1(6),2,4-triene.

Molecular Properties

Compound Name(3aR,6aS)-2-[2-hydroxy-2-(5-hydroxypyrimidin-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;bicyclo[3.1.1]hepta-1(6),2,4-triene
PubChem CID126664798
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name(3aR,6aS)-2-[2-hydroxy-2-(5-hydroxypyrimidin-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;bicyclo[3.1.1]hepta-1(6),2,4-triene
SMILESOc1cnc(C(O)CN2C[C@H]3CC(O)C[C@H]3C2)nc1.c1cc2cc(c1)C2
InChIInChI=1S/C13H19N3O3.C7H6/c17-10-1-8-5-16(6-9(8)2-10)7-12(19)13-14-3-11(18)4-15-13;1-2-6-4-7(3-1)5-6/h3-4,8-10,12,17-19H,1-2,5-7H2;1-4H,5H2/t8-,9+,10?,12?;
InChIKeyPUGOUOOTCAZOEX-ASRNMBSNSA-N
XLogP1.51
TPSA89.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-[2-hydroxy-2-(5-hydroxypyrimidin-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;bicyclo[3.1.1]hepta-1(6),2,4-triene?
The IUPAC name of (3aR,6aS)-2-[2-hydroxy-2-(5-hydroxypyrimidin-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;bicyclo[3.1.1]hepta-1(6),2,4-triene (CID 126664798) is (3aR,6aS)-2-[2-hydroxy-2-(5-hydroxypyrimidin-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;bicyclo[3.1.1]hepta-1(6),2,4-triene.
What is the SMILES notation for (3aR,6aS)-2-[2-hydroxy-2-(5-hydroxypyrimidin-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;bicyclo[3.1.1]hepta-1(6),2,4-triene?
The canonical SMILES for (3aR,6aS)-2-[2-hydroxy-2-(5-hydroxypyrimidin-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;bicyclo[3.1.1]hepta-1(6),2,4-triene is Oc1cnc(C(O)CN2C[C@H]3CC(O)C[C@H]3C2)nc1.c1cc2cc(c1)C2.
What is the InChIKey of (3aR,6aS)-2-[2-hydroxy-2-(5-hydroxypyrimidin-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;bicyclo[3.1.1]hepta-1(6),2,4-triene?
The InChIKey is PUGOUOOTCAZOEX-ASRNMBSNSA-N. The full InChI is InChI=1S/C13H19N3O3.C7H6/c17-10-1-8-5-16(6-9(8)2-10)7-12(19)13-14-3-11(18)4-15-13;1-2-6-4-7(3-1)5-6/h3-4,8-10,12,17-19H,1-2,5-7H2;1-4H,5H2/t8-,9+,10?,12?;.
What are the key properties of (3aR,6aS)-2-[2-hydroxy-2-(5-hydroxypyrimidin-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;bicyclo[3.1.1]hepta-1(6),2,4-triene?
(3aR,6aS)-2-[2-hydroxy-2-(5-hydroxypyrimidin-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;bicyclo[3.1.1]hepta-1(6),2,4-triene has a molecular weight of 355.44 g/mol, XLogP of 1.51, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-[2-hydroxy-2-(5-hydroxypyrimidin-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;bicyclo[3.1.1]hepta-1(6),2,4-triene is sourced from PubChem (CID 126664798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).